[(4aR,6S)-6-[(R)-amino-(1-methylpyrazol-4-yl)sulfonylmethyl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone

C27H24F4N6O3S2 — CID 148762070

IUPAC[(4aR,6S)-6-[(R)-amino-(1-methylpyrazol-4-yl)sulfonylmethyl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone
SMILESCn1cc(S(=O)(=O)[C@@H](N)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ncc(C(F)(F)F)s3)C2)cn1
InChIInChI=1S/C27H24F4N6O3S2/c1-36-14-20(12-34-36)42(39,40)24(32)15-2-3-17-8-21-16(11-35-37(21)19-6-4-18(28)5-7-19)10-26(17,9-15)23(38)25-33-13-22(41-25)27(29,30)31/h4-8,11-15,24H,2-3,9-10,32H2,1H3/t15-,24+,26+/m0/s1
InChIKeyOGTHDUUNUSBJHG-IHPXXTKKSA-N
MW620.65 g/mol
LogP4.59
Rot. Bonds6

About [(4aR,6S)-6-[(R)-amino-(1-methylpyrazol-4-yl)sulfonylmethyl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone

[(4aR,6S)-6-[(R)-amino-(1-methylpyrazol-4-yl)sulfonylmethyl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone (PubChem CID 148762070) has the molecular formula C27H24F4N6O3S2 and a molecular weight of 620.65 g/mol. Its IUPAC name is [(4aR,6S)-6-[(R)-amino-(1-methylpyrazol-4-yl)sulfonylmethyl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone.

Molecular Properties

Compound Name[(4aR,6S)-6-[(R)-amino-(1-methylpyrazol-4-yl)sulfonylmethyl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone
PubChem CID148762070
Molecular FormulaC27H24F4N6O3S2
Molecular Weight620.65 g/mol
Exact Mass620.13
IUPAC Name[(4aR,6S)-6-[(R)-amino-(1-methylpyrazol-4-yl)sulfonylmethyl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone
SMILESCn1cc(S(=O)(=O)[C@@H](N)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ncc(C(F)(F)F)s3)C2)cn1
InChIInChI=1S/C27H24F4N6O3S2/c1-36-14-20(12-34-36)42(39,40)24(32)15-2-3-17-8-21-16(11-35-37(21)19-6-4-18(28)5-7-19)10-26(17,9-15)23(38)25-33-13-22(41-25)27(29,30)31/h4-8,11-15,24H,2-3,9-10,32H2,1H3/t15-,24+,26+/m0/s1
InChIKeyOGTHDUUNUSBJHG-IHPXXTKKSA-N
XLogP4.59
TPSA125.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.65
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(4aR,6S)-6-[(R)-amino-(1-methylpyrazol-4-yl)sulfonylmethyl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-fluoro-N-propan-2-ylbenzenesulfonamide
CID 142456298
N-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzamide
CID 142455990
[(4aS,6S)-6-[ethyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone
CID 159240136
N-[(4aS,6S)-4a-(5-cyclopropyl-1,3-thiazole-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-ethyl-1-methylpyrazole-4-sulfonamide
CID 142455500
N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(1,3-dimethoxypropan-2-yl)-1-methyl-1,2,4-triazole-3-sulfonamide
CID 142455658
[(4aR)-1-(4-fluorophenyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]methyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone
CID 159623966
N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-(cyclopropylmethyl)-1-methylpyrazole-3-sulfonamide
CID 142455860
[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 142456281
[(4aS,6S)-6-[cyclopropylmethyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone
CID 159240137
N-(2-fluoroethyl)-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-1,2,4-triazole-3-sulfinamide
CID 142455667
[(4aS,6S)-6-[cyclopropyl-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-1,3-thiazol-2-yl)methanone
CID 158245755
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

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S)-6-[(R)-amino-(1-methylpyrazol-4-yl)sulfonylmethyl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone?
The IUPAC name of [(4aR,6S)-6-[(R)-amino-(1-methylpyrazol-4-yl)sulfonylmethyl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone (CID 148762070) is [(4aR,6S)-6-[(R)-amino-(1-methylpyrazol-4-yl)sulfonylmethyl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone.
What is the SMILES notation for [(4aR,6S)-6-[(R)-amino-(1-methylpyrazol-4-yl)sulfonylmethyl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone?
The canonical SMILES for [(4aR,6S)-6-[(R)-amino-(1-methylpyrazol-4-yl)sulfonylmethyl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone is Cn1cc(S(=O)(=O)[C@@H](N)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ncc(C(F)(F)F)s3)C2)cn1.
What is the InChIKey of [(4aR,6S)-6-[(R)-amino-(1-methylpyrazol-4-yl)sulfonylmethyl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone?
The InChIKey is OGTHDUUNUSBJHG-IHPXXTKKSA-N. The full InChI is InChI=1S/C27H24F4N6O3S2/c1-36-14-20(12-34-36)42(39,40)24(32)15-2-3-17-8-21-16(11-35-37(21)19-6-4-18(28)5-7-19)10-26(17,9-15)23(38)25-33-13-22(41-25)27(29,30)31/h4-8,11-15,24H,2-3,9-10,32H2,1H3/t15-,24+,26+/m0/s1.
What are the key properties of [(4aR,6S)-6-[(R)-amino-(1-methylpyrazol-4-yl)sulfonylmethyl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone?
[(4aR,6S)-6-[(R)-amino-(1-methylpyrazol-4-yl)sulfonylmethyl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone has a molecular weight of 620.65 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S)-6-[(R)-amino-(1-methylpyrazol-4-yl)sulfonylmethyl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone is sourced from PubChem (CID 148762070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).