[(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone

C118H114F8N26O8S4 — CID 163414495

IUPAC[(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone
SMILESC=S(=O)(c1cnn(C)c1)C(C)[C@H]1CCC2=Cc3c(ncn3-c3ccc(F)nc3)C[C@]2(C(=O)c2cc(F)ccn2)C1.C=S(=O)(c1cnn(C)c1)C(C)[C@H]1CCC2=Cc3c(nnn3-c3ccc(F)nc3)C[C@]2(C(=O)c2cc(F)ccn2)C1.C=S(=O)(c1ncn(C)n1)N(C1CC1)[C@H]1CCC2=Cc3c(ccn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(F)ccn2)C1.C=S(=O)(c1ncn(C)n1)N(C1CC1)[C@H]1CCC2=Cc3c(ncn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(F)ccn2)C1
InChIInChI=1S/C31H30F2N6O2S.C30H29F2N7O2S.C29H28F2N6O2S.C28H27F2N7O2S/c1-37-19-35-30(36-37)42(2,41)39(25-9-10-25)26-6-3-21-15-28-20(12-14-38(28)24-7-4-22(32)5-8-24)17-31(21,18-26)29(40)27-16-23(33)11-13-34-27;1-37-17-35-29(36-37)42(2,41)39(23-9-10-23)24-6-3-19-13-27-26(34-18-38(27)22-7-4-20(31)5-8-22)16-30(19,15-24)28(40)25-14-21(32)11-12-33-25;1-18(40(3,39)23-15-35-36(2)16-23)19-4-5-20-10-26-25(34-17-37(26)22-6-7-27(31)33-14-22)13-29(20,12-19)28(38)24-11-21(30)8-9-32-24;1-17(40(3,39)22-15-33-36(2)16-22)18-4-5-19-10-25-24(34-35-37(25)21-6-7-26(30)32-14-21)13-28(19,12-18)27(38)23-11-20(29)8-9-31-23/h4-5,7-8,11-16,19,25-26H,2-3,6,9-10,17-18H2,1H3;4-5,7-8,11-14,17-18,23-24H,2-3,6,9-10,15-16H2,1H3;6-11,14-19H,3-5,12-13H2,1-2H3;6-11,14-18H,3-5,12-13H2,1-2H3/t26-,31-,42?;24-,30+,42?;18?,19-,29+,40?;17?,18-,28+,40?/m0000/s1
InChIKeyADGASWVOLNIXRW-CZABROCVSA-N
MW2304.64 g/mol
LogP17.27
Rot. Bonds26

About [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone

[(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone (PubChem CID 163414495) has the molecular formula C118H114F8N26O8S4 and a molecular weight of 2304.64 g/mol. Its IUPAC name is [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone
PubChem CID163414495
Molecular FormulaC118H114F8N26O8S4
Molecular Weight2304.64 g/mol
Exact Mass2302.81
IUPAC Name[(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone
SMILESC=S(=O)(c1cnn(C)c1)C(C)[C@H]1CCC2=Cc3c(ncn3-c3ccc(F)nc3)C[C@]2(C(=O)c2cc(F)ccn2)C1.C=S(=O)(c1cnn(C)c1)C(C)[C@H]1CCC2=Cc3c(nnn3-c3ccc(F)nc3)C[C@]2(C(=O)c2cc(F)ccn2)C1.C=S(=O)(c1ncn(C)n1)N(C1CC1)[C@H]1CCC2=Cc3c(ccn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(F)ccn2)C1.C=S(=O)(c1ncn(C)n1)N(C1CC1)[C@H]1CCC2=Cc3c(ncn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(F)ccn2)C1
InChIInChI=1S/C31H30F2N6O2S.C30H29F2N7O2S.C29H28F2N6O2S.C28H27F2N7O2S/c1-37-19-35-30(36-37)42(2,41)39(25-9-10-25)26-6-3-21-15-28-20(12-14-38(28)24-7-4-22(32)5-8-24)17-31(21,18-26)29(40)27-16-23(33)11-13-34-27;1-37-17-35-29(36-37)42(2,41)39(23-9-10-23)24-6-3-19-13-27-26(34-18-38(27)22-7-4-20(31)5-8-22)16-30(19,15-24)28(40)25-14-21(32)11-12-33-25;1-18(40(3,39)23-15-35-36(2)16-23)19-4-5-20-10-26-25(34-17-37(26)22-6-7-27(31)33-14-22)13-29(20,12-19)28(38)24-11-21(30)8-9-32-24;1-17(40(3,39)22-15-33-36(2)16-22)18-4-5-19-10-25-24(34-35-37(25)21-6-7-26(30)32-14-21)13-28(19,12-18)27(38)23-11-20(29)8-9-31-23/h4-5,7-8,11-16,19,25-26H,2-3,6,9-10,17-18H2,1H3;4-5,7-8,11-14,17-18,23-24H,2-3,6,9-10,15-16H2,1H3;6-11,14-19H,3-5,12-13H2,1-2H3;6-11,14-18H,3-5,12-13H2,1-2H3/t26-,31-,42?;24-,30+,42?;18?,19-,29+,40?;17?,18-,28+,40?/m0000/s1
InChIKeyADGASWVOLNIXRW-CZABROCVSA-N
XLogP17.27
TPSA388.72 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds26
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002304.64
LogP ≤ 517.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone?
The IUPAC name of [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone (CID 163414495) is [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone.
What is the SMILES notation for [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone?
The canonical SMILES for [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone is C=S(=O)(c1cnn(C)c1)C(C)[C@H]1CCC2=Cc3c(ncn3-c3ccc(F)nc3)C[C@]2(C(=O)c2cc(F)ccn2)C1.C=S(=O)(c1cnn(C)c1)C(C)[C@H]1CCC2=Cc3c(nnn3-c3ccc(F)nc3)C[C@]2(C(=O)c2cc(F)ccn2)C1.C=S(=O)(c1ncn(C)n1)N(C1CC1)[C@H]1CCC2=Cc3c(ccn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(F)ccn2)C1.C=S(=O)(c1ncn(C)n1)N(C1CC1)[C@H]1CCC2=Cc3c(ncn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(F)ccn2)C1.
What is the InChIKey of [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone?
The InChIKey is ADGASWVOLNIXRW-CZABROCVSA-N. The full InChI is InChI=1S/C31H30F2N6O2S.C30H29F2N7O2S.C29H28F2N6O2S.C28H27F2N7O2S/c1-37-19-35-30(36-37)42(2,41)39(25-9-10-25)26-6-3-21-15-28-20(12-14-38(28)24-7-4-22(32)5-8-24)17-31(21,18-26)29(40)27-16-23(33)11-13-34-27;1-37-17-35-29(36-37)42(2,41)39(23-9-10-23)24-6-3-19-13-27-26(34-18-38(27)22-7-4-20(31)5-8-22)16-30(19,15-24)28(40)25-14-21(32)11-12-33-25;1-18(40(3,39)23-15-35-36(2)16-23)19-4-5-20-10-26-25(34-17-37(26)22-6-7-27(31)33-14-22)13-29(20,12-19)28(38)24-11-21(30)8-9-32-24;1-17(40(3,39)22-15-33-36(2)16-22)18-4-5-19-10-25-24(34-35-37(25)21-6-7-26(30)32-14-21)13-28(19,12-18)27(38)23-11-20(29)8-9-31-23/h4-5,7-8,11-16,19,25-26H,2-3,6,9-10,17-18H2,1H3;4-5,7-8,11-14,17-18,23-24H,2-3,6,9-10,15-16H2,1H3;6-11,14-19H,3-5,12-13H2,1-2H3;6-11,14-18H,3-5,12-13H2,1-2H3/t26-,31-,42?;24-,30+,42?;18?,19-,29+,40?;17?,18-,28+,40?/m0000/s1.
What are the key properties of [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone?
[(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone has a molecular weight of 2304.64 g/mol, XLogP of 17.27, 26 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[1-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]ethyl]-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone is sourced from PubChem (CID 163414495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).