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]-1-methyl-N-(oxetan-3-yl)pyrazole-4-sulfonamide

C29H26F4N6O4S2 — CID 142456215

IUPACN-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-(oxetan-3-yl)pyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)N(C2COC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ncc(C(F)(F)F)s3)C2)cn1
InChIInChI=1S/C29H26F4N6O4S2/c1-37-14-23(12-35-37)45(41,42)39(22-15-43-16-22)21-5-2-18-8-24-17(11-36-38(24)20-6-3-19(30)4-7-20)9-28(18,10-21)26(40)27-34-13-25(44-27)29(31,32)33/h3-4,6-8,11-14,21-22H,2,5,9-10,15-16H2,1H3/t21-,28-/m0/s1
InChIKeyISAUAIJXSLQMIG-KMRXNPHXSA-N
MW662.69 g/mol
LogP4.67
Rot. Bonds7

About 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]-1-methyl-N-(oxetan-3-yl)pyrazole-4-sulfonamide

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]-1-methyl-N-(oxetan-3-yl)pyrazole-4-sulfonamide (PubChem CID 142456215) has the molecular formula C29H26F4N6O4S2 and a molecular weight of 662.69 g/mol. Its IUPAC name is 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]-1-methyl-N-(oxetan-3-yl)pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-(oxetan-3-yl)pyrazole-4-sulfonamide
PubChem CID142456215
Molecular FormulaC29H26F4N6O4S2
Molecular Weight662.69 g/mol
Exact Mass662.14
IUPAC NameN-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methyl-N-(oxetan-3-yl)pyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)N(C2COC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ncc(C(F)(F)F)s3)C2)cn1
InChIInChI=1S/C29H26F4N6O4S2/c1-37-14-23(12-35-37)45(41,42)39(22-15-43-16-22)21-5-2-18-8-24-17(11-36-38(24)20-6-3-19(30)4-7-20)9-28(18,10-21)26(40)27-34-13-25(44-27)29(31,32)33/h3-4,6-8,11-14,21-22H,2,5,9-10,15-16H2,1H3/t21-,28-/m0/s1
InChIKeyISAUAIJXSLQMIG-KMRXNPHXSA-N
XLogP4.67
TPSA112.21 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.69
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 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]-1-methyl-N-(oxetan-3-yl)pyrazole-4-sulfonamide?
The IUPAC name of 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]-1-methyl-N-(oxetan-3-yl)pyrazole-4-sulfonamide (CID 142456215) is 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]-1-methyl-N-(oxetan-3-yl)pyrazole-4-sulfonamide.
What is the SMILES notation for 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]-1-methyl-N-(oxetan-3-yl)pyrazole-4-sulfonamide?
The canonical SMILES for 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]-1-methyl-N-(oxetan-3-yl)pyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)N(C2COC2)[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 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]-1-methyl-N-(oxetan-3-yl)pyrazole-4-sulfonamide?
The InChIKey is ISAUAIJXSLQMIG-KMRXNPHXSA-N. The full InChI is InChI=1S/C29H26F4N6O4S2/c1-37-14-23(12-35-37)45(41,42)39(22-15-43-16-22)21-5-2-18-8-24-17(11-36-38(24)20-6-3-19(30)4-7-20)9-28(18,10-21)26(40)27-34-13-25(44-27)29(31,32)33/h3-4,6-8,11-14,21-22H,2,5,9-10,15-16H2,1H3/t21-,28-/m0/s1.
What are the key properties of 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]-1-methyl-N-(oxetan-3-yl)pyrazole-4-sulfonamide?
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]-1-methyl-N-(oxetan-3-yl)pyrazole-4-sulfonamide has a molecular weight of 662.69 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-1-methyl-N-(oxetan-3-yl)pyrazole-4-sulfonamide is sourced from PubChem (CID 142456215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).