[(4aS,6S)-6-[cyclopropyl-[(2,3-dimethylimidazol-4-yl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-cyclopropylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-ethylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

C92H82F12N16O8S3 — CID 161232139

IUPAC[(4aS,6S)-6-[cyclopropyl-[(2,3-dimethylimidazol-4-yl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-cyclopropylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-ethylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESC=S(=O)(c1cnc(C)n1C)N(C1CC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.CCn1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccc(C(F)(F)F)cn3)C2)n1.O=C(c1ccc(C(F)(F)F)cn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](S(=O)(=O)c1ccn(C3CC3)n1)C2
InChIInChI=1S/C33H32F4N6O2S.C30H25F4N5O3S.C29H25F4N5O3S/c1-20-39-19-30(41(20)2)46(3,45)43(26-10-11-26)27-7-4-22-15-29-21(18-40-42(29)25-8-5-24(34)6-9-25)16-32(22,17-27)31(44)28-14-23(12-13-38-28)33(35,36)37;31-21-3-5-23(6-4-21)39-26-13-19-1-9-24(43(41,42)27-11-12-38(37-27)22-7-8-22)15-29(19,14-18(26)16-36-39)28(40)25-10-2-20(17-35-25)30(32,33)34;1-2-37-12-11-26(36-37)42(40,41)23-9-3-19-13-25-18(16-35-38(25)22-7-5-21(30)6-8-22)14-28(19,15-23)27(39)24-10-4-20(17-34-24)29(31,32)33/h5-6,8-9,12-15,18-19,26-27H,3-4,7,10-11,16-17H2,1-2H3;2-6,10-13,16-17,22,24H,1,7-9,14-15H2;4-8,10-13,16-17,23H,2-3,9,14-15H2,1H3/t27-,32-,46?;24-,29-;23-,28-/m000/s1
InChIKeyUYWTYPKXSOPOCE-BYKXSERLSA-N
MW1863.95 g/mol
LogP17.25
Rot. Bonds19

About [(4aS,6S)-6-[cyclopropyl-[(2,3-dimethylimidazol-4-yl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-cyclopropylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-ethylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

[(4aS,6S)-6-[cyclopropyl-[(2,3-dimethylimidazol-4-yl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-cyclopropylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-ethylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 161232139) has the molecular formula C92H82F12N16O8S3 and a molecular weight of 1863.95 g/mol. Its IUPAC name is [(4aS,6S)-6-[cyclopropyl-[(2,3-dimethylimidazol-4-yl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-cyclopropylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-ethylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(4aS,6S)-6-[cyclopropyl-[(2,3-dimethylimidazol-4-yl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-cyclopropylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-ethylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID161232139
Molecular FormulaC92H82F12N16O8S3
Molecular Weight1863.95 g/mol
Exact Mass1862.55
IUPAC Name[(4aS,6S)-6-[cyclopropyl-[(2,3-dimethylimidazol-4-yl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-cyclopropylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-ethylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESC=S(=O)(c1cnc(C)n1C)N(C1CC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.CCn1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccc(C(F)(F)F)cn3)C2)n1.O=C(c1ccc(C(F)(F)F)cn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](S(=O)(=O)c1ccn(C3CC3)n1)C2
InChIInChI=1S/C33H32F4N6O2S.C30H25F4N5O3S.C29H25F4N5O3S/c1-20-39-19-30(41(20)2)46(3,45)43(26-10-11-26)27-7-4-22-15-29-21(18-40-42(29)25-8-5-24(34)6-9-25)16-32(22,17-27)31(44)28-14-23(12-13-38-28)33(35,36)37;31-21-3-5-23(6-4-21)39-26-13-19-1-9-24(43(41,42)27-11-12-38(37-27)22-7-8-22)15-29(19,14-18(26)16-36-39)28(40)25-10-2-20(17-35-25)30(32,33)34;1-2-37-12-11-26(36-37)42(40,41)23-9-3-19-13-25-18(16-35-38(25)22-7-5-21(30)6-8-22)14-28(19,15-23)27(39)24-10-4-20(17-34-24)29(31,32)33/h5-6,8-9,12-15,18-19,26-27H,3-4,7,10-11,16-17H2,1-2H3;2-6,10-13,16-17,22,24H,1,7-9,14-15H2;4-8,10-13,16-17,23H,2-3,9,14-15H2,1H3/t27-,32-,46?;24-,29-;23-,28-/m000/s1
InChIKeyUYWTYPKXSOPOCE-BYKXSERLSA-N
XLogP17.25
TPSA285.39 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001863.95
LogP ≤ 517.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [(4aS,6S)-6-[cyclopropyl-[(2,3-dimethylimidazol-4-yl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-cyclopropylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-ethylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-6-[cyclopropyl-[(2,3-dimethylimidazol-4-yl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-cyclopropylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-ethylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [(4aS,6S)-6-[cyclopropyl-[(2,3-dimethylimidazol-4-yl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-cyclopropylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-ethylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 161232139) is [(4aS,6S)-6-[cyclopropyl-[(2,3-dimethylimidazol-4-yl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-cyclopropylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-ethylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [(4aS,6S)-6-[cyclopropyl-[(2,3-dimethylimidazol-4-yl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-cyclopropylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-ethylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [(4aS,6S)-6-[cyclopropyl-[(2,3-dimethylimidazol-4-yl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-cyclopropylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-ethylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is C=S(=O)(c1cnc(C)n1C)N(C1CC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.CCn1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccc(C(F)(F)F)cn3)C2)n1.O=C(c1ccc(C(F)(F)F)cn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](S(=O)(=O)c1ccn(C3CC3)n1)C2.
What is the InChIKey of [(4aS,6S)-6-[cyclopropyl-[(2,3-dimethylimidazol-4-yl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-cyclopropylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-ethylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is UYWTYPKXSOPOCE-BYKXSERLSA-N. The full InChI is InChI=1S/C33H32F4N6O2S.C30H25F4N5O3S.C29H25F4N5O3S/c1-20-39-19-30(41(20)2)46(3,45)43(26-10-11-26)27-7-4-22-15-29-21(18-40-42(29)25-8-5-24(34)6-9-25)16-32(22,17-27)31(44)28-14-23(12-13-38-28)33(35,36)37;31-21-3-5-23(6-4-21)39-26-13-19-1-9-24(43(41,42)27-11-12-38(37-27)22-7-8-22)15-29(19,14-18(26)16-36-39)28(40)25-10-2-20(17-35-25)30(32,33)34;1-2-37-12-11-26(36-37)42(40,41)23-9-3-19-13-25-18(16-35-38(25)22-7-5-21(30)6-8-22)14-28(19,15-23)27(39)24-10-4-20(17-34-24)29(31,32)33/h5-6,8-9,12-15,18-19,26-27H,3-4,7,10-11,16-17H2,1-2H3;2-6,10-13,16-17,22,24H,1,7-9,14-15H2;4-8,10-13,16-17,23H,2-3,9,14-15H2,1H3/t27-,32-,46?;24-,29-;23-,28-/m000/s1.
What are the key properties of [(4aS,6S)-6-[cyclopropyl-[(2,3-dimethylimidazol-4-yl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-cyclopropylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-ethylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
[(4aS,6S)-6-[cyclopropyl-[(2,3-dimethylimidazol-4-yl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-cyclopropylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-ethylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 1863.95 g/mol, XLogP of 17.25, 19 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6S)-6-[cyclopropyl-[(2,3-dimethylimidazol-4-yl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-cyclopropylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-(1-ethylpyrazol-3-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 161232139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).