N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide

C32H30F4N6O3S — CID 142455357

IUPACN-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide
SMILESCn1ccc(S(=O)(=O)N(CC(F)(F)F)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccc(C4CC4)cn3)C2)n1
InChIInChI=1S/C32H30F4N6O3S/c1-40-13-12-29(39-40)46(44,45)41(19-32(34,35)36)26-8-5-23-14-28-22(18-38-42(28)25-9-6-24(33)7-10-25)15-31(23,16-26)30(43)27-11-4-21(17-37-27)20-2-3-20/h4,6-7,9-14,17-18,20,26H,2-3,5,8,15-16,19H2,1H3/t26-,31-/m0/s1
InChIKeyCGTZALHNBHLZGH-HVNZXBJASA-N
MW654.69 g/mol
LogP5.63
Rot. Bonds8

About N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide

N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide (PubChem CID 142455357) has the molecular formula C32H30F4N6O3S and a molecular weight of 654.69 g/mol. Its IUPAC name is N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide.

Molecular Properties

Compound NameN-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide
PubChem CID142455357
Molecular FormulaC32H30F4N6O3S
Molecular Weight654.69 g/mol
Exact Mass654.20
IUPAC NameN-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide
SMILESCn1ccc(S(=O)(=O)N(CC(F)(F)F)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccc(C4CC4)cn3)C2)n1
InChIInChI=1S/C32H30F4N6O3S/c1-40-13-12-29(39-40)46(44,45)41(19-32(34,35)36)26-8-5-23-14-28-22(18-38-42(28)25-9-6-24(33)7-10-25)15-31(23,16-26)30(43)27-11-4-21(17-37-27)20-2-3-20/h4,6-7,9-14,17-18,20,26H,2-3,5,8,15-16,19H2,1H3/t26-,31-/m0/s1
InChIKeyCGTZALHNBHLZGH-HVNZXBJASA-N
XLogP5.63
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.69
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide with MolForge

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Related Compounds

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[(4aR)-6-(3,5-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
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[(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
CID 72547975
[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-pyridin-3-ylmethanone
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[(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone
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[(4aR)-6-(3,5-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone
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[(4aR)-1-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-(4-methylpyridin-2-yl)methanone
CID 72548678
(R)-(1-(4-fluorophenyl)-6-((4-fluorophenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinolin-4a-yl)(pyridin-2-yl)methanone
CID 72548922
[(4aR)-1-(4-fluorophenyl)-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide?
The IUPAC name of N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide (CID 142455357) is N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide.
What is the SMILES notation for N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide?
The canonical SMILES for N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide is Cn1ccc(S(=O)(=O)N(CC(F)(F)F)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccc(C4CC4)cn3)C2)n1.
What is the InChIKey of N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide?
The InChIKey is CGTZALHNBHLZGH-HVNZXBJASA-N. The full InChI is InChI=1S/C32H30F4N6O3S/c1-40-13-12-29(39-40)46(44,45)41(19-32(34,35)36)26-8-5-23-14-28-22(18-38-42(28)25-9-6-24(33)7-10-25)15-31(23,16-26)30(43)27-11-4-21(17-37-27)20-2-3-20/h4,6-7,9-14,17-18,20,26H,2-3,5,8,15-16,19H2,1H3/t26-,31-/m0/s1.
What are the key properties of N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide?
N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide has a molecular weight of 654.69 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide is sourced from PubChem (CID 142455357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).