[(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

C30H26F3N3O3S — CID 142455486

IUPAC[(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
SMILESCc1ccnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CC[C@H](S(O)(O)c2ccc(F)c(F)c2)C3)c1
InChIInChI=1S/C30H26F3N3O3S/c1-18-10-11-34-27(12-18)29(37)30-15-19-17-35-36(22-5-3-21(31)4-6-22)28(19)13-20(30)2-7-24(16-30)40(38,39)23-8-9-25(32)26(33)14-23/h3-6,8-14,17,24,38-39H,2,7,15-16H2,1H3/t24-,30-/m0/s1
InChIKeyPJHWPALVBAZDML-NGQVCNFZSA-N
MW565.62 g/mol
LogP7.16
Rot. Bonds5

About [(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

[(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 (PubChem CID 142455486) has the molecular formula C30H26F3N3O3S and a molecular weight of 565.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID142455486
Molecular FormulaC30H26F3N3O3S
Molecular Weight565.62 g/mol
Exact Mass565.16
IUPAC Name[(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
SMILESCc1ccnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CC[C@H](S(O)(O)c2ccc(F)c(F)c2)C3)c1
InChIInChI=1S/C30H26F3N3O3S/c1-18-10-11-34-27(12-18)29(37)30-15-19-17-35-36(22-5-3-21(31)4-6-22)28(19)13-20(30)2-7-24(16-30)40(38,39)23-8-9-25(32)26(33)14-23/h3-6,8-14,17,24,38-39H,2,7,15-16H2,1H3/t24-,30-/m0/s1
InChIKeyPJHWPALVBAZDML-NGQVCNFZSA-N
XLogP7.16
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.62
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-methylpyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-chloro-N-methylbenzenesulfonamide
CID 160878457
[(4aS,6S)-6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
CID 158615131
N-[(4aS,6S)-4a-acetyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-fluoro-N-methylbenzenesulfonamide;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-methylpyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-fluoro-N-methylbenzenesulfonamide
CID 158937377
[(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)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
CID 158615130
[(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)-6-[cyclopropyl-[1-(1-methylpyrazol-4-yl)ethenyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
CID 159322344
[(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
CID 160510831
[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
CID 163576806
[(4aS,6S)-6-[[(3-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-(methylidene-oxo-phenyl-λ6-sulfanyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone
CID 159375852
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CC[C@H](S(O)(O)c2ccc(F)c(F)c2)C3)c1.
What is the InChIKey of [(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?
The InChIKey is PJHWPALVBAZDML-NGQVCNFZSA-N. The full InChI is InChI=1S/C30H26F3N3O3S/c1-18-10-11-34-27(12-18)29(37)30-15-19-17-35-36(22-5-3-21(31)4-6-22)28(19)13-20(30)2-7-24(16-30)40(38,39)23-8-9-25(32)26(33)14-23/h3-6,8-14,17,24,38-39H,2,7,15-16H2,1H3/t24-,30-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 565.62 g/mol, XLogP of 7.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 142455486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).