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

C57H53F4N7O6S2 — CID 158937377

IUPACN-[(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
SMILESCC(=O)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](N(C)S(=O)(=O)c1ccc(F)cc1)C2.Cc1ccnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CC[C@H](N(C)S(=O)(=O)c2ccc(F)cc2)C3)c1
InChIInChI=1S/C31H28F2N4O3S.C26H25F2N3O3S/c1-20-13-14-34-28(15-20)30(38)31-17-21-19-35-37(25-9-4-23(32)5-10-25)29(21)16-22(31)3-8-26(18-31)36(2)41(39,40)27-11-6-24(33)7-12-27;1-17(32)26-14-18-16-29-31(22-9-4-20(27)5-10-22)25(18)13-19(26)3-8-23(15-26)30(2)35(33,34)24-11-6-21(28)7-12-24/h4-7,9-16,19,26H,3,8,17-18H2,1-2H3;4-7,9-13,16,23H,3,8,14-15H2,1-2H3/t26-,31-;23-,26+/m00/s1
InChIKeyJJUYQRSJSVFHOA-JOWRKQPZSA-N
MW1072.22 g/mol
LogP10.07
Rot. Bonds11

About 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

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 (PubChem CID 158937377) has the molecular formula C57H53F4N7O6S2 and a molecular weight of 1072.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID158937377
Molecular FormulaC57H53F4N7O6S2
Molecular Weight1072.22 g/mol
Exact Mass1071.34
IUPAC NameN-[(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
SMILESCC(=O)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](N(C)S(=O)(=O)c1ccc(F)cc1)C2.Cc1ccnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CC[C@H](N(C)S(=O)(=O)c2ccc(F)cc2)C3)c1
InChIInChI=1S/C31H28F2N4O3S.C26H25F2N3O3S/c1-20-13-14-34-28(15-20)30(38)31-17-21-19-35-37(25-9-4-23(32)5-10-25)29(21)16-22(31)3-8-26(18-31)36(2)41(39,40)27-11-6-24(33)7-12-27;1-17(32)26-14-18-16-29-31(22-9-4-20(27)5-10-22)25(18)13-19(26)3-8-23(15-26)30(2)35(33,34)24-11-6-21(28)7-12-24/h4-7,9-16,19,26H,3,8,17-18H2,1-2H3;4-7,9-13,16,23H,3,8,14-15H2,1-2H3/t26-,31-;23-,26+/m00/s1
InChIKeyJJUYQRSJSVFHOA-JOWRKQPZSA-N
XLogP10.07
TPSA157.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.22
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 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
[(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)-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-[(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
N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-ethyl-N-methylpyrazole-4-sulfonamide
CID 142456183
[(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-[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,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-[[(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
N-[(4aS,6S)-4a-(4-tert-butylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide
CID 163515572
N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfonamide
CID 163537500

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](N(C)S(=O)(=O)c1ccc(F)cc1)C2.Cc1ccnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CC[C@H](N(C)S(=O)(=O)c2ccc(F)cc2)C3)c1.
What is the InChIKey of 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?
The InChIKey is JJUYQRSJSVFHOA-JOWRKQPZSA-N. The full InChI is InChI=1S/C31H28F2N4O3S.C26H25F2N3O3S/c1-20-13-14-34-28(15-20)30(38)31-17-21-19-35-37(25-9-4-23(32)5-10-25)29(21)16-22(31)3-8-26(18-31)36(2)41(39,40)27-11-6-24(33)7-12-27;1-17(32)26-14-18-16-29-31(22-9-4-20(27)5-10-22)25(18)13-19(26)3-8-23(15-26)30(2)35(33,34)24-11-6-21(28)7-12-24/h4-7,9-16,19,26H,3,8,17-18H2,1-2H3;4-7,9-13,16,23H,3,8,14-15H2,1-2H3/t26-,31-;23-,26+/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 1072.22 g/mol, XLogP of 10.07, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158937377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).