(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4a-(1-pyridin-2-ylcyclopropyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone

C147H136F5N21O14S5 — CID 163927817

IUPAC(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4a-(1-pyridin-2-ylcyclopropyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
SMILESCc1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C)ccn3)C2)cc1.Cc1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C3(c4ccccn4)CC3)C2)cc1.Cc1ccnc(C(=O)[C@]23Cc4ncn(-c5ccc(F)cc5)c4C=C2CC[C@H](S(=O)(=O)c2ccn(C)c2)C3)c1.Cc1ccnc(C(=O)[C@]23Cc4ncn(-c5ccc(F)cc5)c4C=C2CC[C@H](S(=O)(=O)c2ccn(C)n2)C3)c1.Cc1ccnc(C(=O)[C@]23Cc4ncn(-c5ccc(F)cc5)c4C=C2CC[C@H](S(=O)(=O)c2cnn(C)n2)C3)c1
InChIInChI=1S/C32H30FN3O2S.C31H28FN3O3S.C29H27FN4O3S.C28H26FN5O3S.C27H25FN6O3S/c1-22-5-12-26(13-6-22)39(37,38)27-14-7-23-18-29-28(35-21-36(29)25-10-8-24(33)9-11-25)20-32(23,19-27)31(15-16-31)30-4-2-3-17-34-30;1-20-3-10-25(11-4-20)39(37,38)26-12-5-22-16-29-28(34-19-35(29)24-8-6-23(32)7-9-24)18-31(22,17-26)30(36)27-15-21(2)13-14-33-27;1-19-9-11-31-25(13-19)28(35)29-15-23(38(36,37)24-10-12-33(2)17-24)8-3-20(29)14-27-26(16-29)32-18-34(27)22-6-4-21(30)5-7-22;1-18-9-11-30-23(13-18)27(35)28-15-22(38(36,37)26-10-12-33(2)32-26)8-3-19(28)14-25-24(16-28)31-17-34(25)21-6-4-20(29)5-7-21;1-17-9-10-29-22(11-17)26(35)27-13-21(38(36,37)25-15-31-33(2)32-25)8-3-18(27)12-24-23(14-27)30-16-34(24)20-6-4-19(28)5-7-20/h2-6,8-13,17-18,21,27H,7,14-16,19-20H2,1H3;3-4,6-11,13-16,19,26H,5,12,17-18H2,1-2H3;4-7,9-14,17-18,23H,3,8,15-16H2,1-2H3;4-7,9-14,17,22H,3,8,15-16H2,1-2H3;4-7,9-12,15-16,21H,3,8,13-14H2,1-2H3/t27-,32+;26-,31+;23-,29+;22-,28+;21-,27+/m00000/s1
InChIKeyRGAINJVKXRZMSR-VLERLAMSSA-N
MW2676.16 g/mol
LogP25.11
Rot. Bonds25

About (4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4a-(1-pyridin-2-ylcyclopropyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone

(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4a-(1-pyridin-2-ylcyclopropyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone (PubChem CID 163927817) has the molecular formula C147H136F5N21O14S5 and a molecular weight of 2676.16 g/mol. Its IUPAC name is (4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4a-(1-pyridin-2-ylcyclopropyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4a-(1-pyridin-2-ylcyclopropyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
PubChem CID163927817
Molecular FormulaC147H136F5N21O14S5
Molecular Weight2676.16 g/mol
Exact Mass2673.91
IUPAC Name(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4a-(1-pyridin-2-ylcyclopropyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
SMILESCc1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C)ccn3)C2)cc1.Cc1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C3(c4ccccn4)CC3)C2)cc1.Cc1ccnc(C(=O)[C@]23Cc4ncn(-c5ccc(F)cc5)c4C=C2CC[C@H](S(=O)(=O)c2ccn(C)c2)C3)c1.Cc1ccnc(C(=O)[C@]23Cc4ncn(-c5ccc(F)cc5)c4C=C2CC[C@H](S(=O)(=O)c2ccn(C)n2)C3)c1.Cc1ccnc(C(=O)[C@]23Cc4ncn(-c5ccc(F)cc5)c4C=C2CC[C@H](S(=O)(=O)c2cnn(C)n2)C3)c1
InChIInChI=1S/C32H30FN3O2S.C31H28FN3O3S.C29H27FN4O3S.C28H26FN5O3S.C27H25FN6O3S/c1-22-5-12-26(13-6-22)39(37,38)27-14-7-23-18-29-28(35-21-36(29)25-10-8-24(33)9-11-25)20-32(23,19-27)31(15-16-31)30-4-2-3-17-34-30;1-20-3-10-25(11-4-20)39(37,38)26-12-5-22-16-29-28(34-19-35(29)24-8-6-23(32)7-9-24)18-31(22,17-26)30(36)27-15-21(2)13-14-33-27;1-19-9-11-31-25(13-19)28(35)29-15-23(38(36,37)24-10-12-33(2)17-24)8-3-20(29)14-27-26(16-29)32-18-34(27)22-6-4-21(30)5-7-22;1-18-9-11-30-23(13-18)27(35)28-15-22(38(36,37)26-10-12-33(2)32-26)8-3-19(28)14-25-24(16-28)31-17-34(25)21-6-4-20(29)5-7-21;1-17-9-10-29-22(11-17)26(35)27-13-21(38(36,37)25-15-31-33(2)32-25)8-3-18(27)12-24-23(14-27)30-16-34(24)20-6-4-19(28)5-7-20/h2-6,8-13,17-18,21,27H,7,14-16,19-20H2,1H3;3-4,6-11,13-16,19,26H,5,12,17-18H2,1-2H3;4-7,9-14,17-18,23H,3,8,15-16H2,1-2H3;4-7,9-14,17,22H,3,8,15-16H2,1-2H3;4-7,9-12,15-16,21H,3,8,13-14H2,1-2H3/t27-,32+;26-,31+;23-,29+;22-,28+;21-,27+/m00000/s1
InChIKeyRGAINJVKXRZMSR-VLERLAMSSA-N
XLogP25.11
TPSA445.99 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds25
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002676.16
LogP ≤ 525.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Analyze (4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4a-(1-pyridin-2-ylcyclopropyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone with MolForge

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Related Compounds

[(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;tetrakis([(4aS,6S)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone)
CID 163905101
[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone
CID 163604876
[(4aS,6S)-6-(3-fluoro-4-methylphenyl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-pyridin-2-ylmethanone
CID 163469707
[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone
CID 163604878
[(4aS,6S)-1-(4-fluorophenyl)-6-[(4-methyl-2-pyridinyl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methyl-2-pyridinyl)methanone
CID 161353103
[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
CID 142455566
[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6R)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone
CID 158261775
[(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone
CID 163699715
(4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole
CID 147878104
[(4aS,6R)-1-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
CID 158455572
[(4aS,6S)-6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-chloro-2-pyridinyl)methanone
CID 159287848
[(4aS,6S)-6-[(3,4-difluorophenyl)-dihydroxy-λ4-sulfanyl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
CID 142455486

Frequently Asked Questions

What is the IUPAC name of (4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4a-(1-pyridin-2-ylcyclopropyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone?
The IUPAC name of (4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4a-(1-pyridin-2-ylcyclopropyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone (CID 163927817) is (4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4a-(1-pyridin-2-ylcyclopropyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone.
What is the SMILES notation for (4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4a-(1-pyridin-2-ylcyclopropyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone?
The canonical SMILES for (4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4a-(1-pyridin-2-ylcyclopropyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone is Cc1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C)ccn3)C2)cc1.Cc1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C3(c4ccccn4)CC3)C2)cc1.Cc1ccnc(C(=O)[C@]23Cc4ncn(-c5ccc(F)cc5)c4C=C2CC[C@H](S(=O)(=O)c2ccn(C)c2)C3)c1.Cc1ccnc(C(=O)[C@]23Cc4ncn(-c5ccc(F)cc5)c4C=C2CC[C@H](S(=O)(=O)c2ccn(C)n2)C3)c1.Cc1ccnc(C(=O)[C@]23Cc4ncn(-c5ccc(F)cc5)c4C=C2CC[C@H](S(=O)(=O)c2cnn(C)n2)C3)c1.
What is the InChIKey of (4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4a-(1-pyridin-2-ylcyclopropyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone?
The InChIKey is RGAINJVKXRZMSR-VLERLAMSSA-N. The full InChI is InChI=1S/C32H30FN3O2S.C31H28FN3O3S.C29H27FN4O3S.C28H26FN5O3S.C27H25FN6O3S/c1-22-5-12-26(13-6-22)39(37,38)27-14-7-23-18-29-28(35-21-36(29)25-10-8-24(33)9-11-25)20-32(23,19-27)31(15-16-31)30-4-2-3-17-34-30;1-20-3-10-25(11-4-20)39(37,38)26-12-5-22-16-29-28(34-19-35(29)24-8-6-23(32)7-9-24)18-31(22,17-26)30(36)27-15-21(2)13-14-33-27;1-19-9-11-31-25(13-19)28(35)29-15-23(38(36,37)24-10-12-33(2)17-24)8-3-20(29)14-27-26(16-29)32-18-34(27)22-6-4-21(30)5-7-22;1-18-9-11-30-23(13-18)27(35)28-15-22(38(36,37)26-10-12-33(2)32-26)8-3-19(28)14-25-24(16-28)31-17-34(25)21-6-4-20(29)5-7-21;1-17-9-10-29-22(11-17)26(35)27-13-21(38(36,37)25-15-31-33(2)32-25)8-3-18(27)12-24-23(14-27)30-16-34(24)20-6-4-19(28)5-7-20/h2-6,8-13,17-18,21,27H,7,14-16,19-20H2,1H3;3-4,6-11,13-16,19,26H,5,12,17-18H2,1-2H3;4-7,9-14,17-18,23H,3,8,15-16H2,1-2H3;4-7,9-14,17,22H,3,8,15-16H2,1-2H3;4-7,9-12,15-16,21H,3,8,13-14H2,1-2H3/t27-,32+;26-,31+;23-,29+;22-,28+;21-,27+/m00000/s1.
What are the key properties of (4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4a-(1-pyridin-2-ylcyclopropyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone?
(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4a-(1-pyridin-2-ylcyclopropyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone has a molecular weight of 2676.16 g/mol, XLogP of 25.11, 25 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4a-(1-pyridin-2-ylcyclopropyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 163927817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).