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-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide

C28H23F7N6O3S2 — CID 142455376

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-(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)c3ncc(C(F)(F)F)s3)C2)n1
InChIInChI=1S/C28H23F7N6O3S2/c1-39-9-8-23(38-39)46(43,44)40(15-27(30,31)32)20-5-2-17-10-21-16(13-37-41(21)19-6-3-18(29)4-7-19)11-26(17,12-20)24(42)25-36-14-22(45-25)28(33,34)35/h3-4,6-10,13-14,20H,2,5,11-12,15H2,1H3/t20-,26-/m0/s1
InChIKeyRZBPGZHJXIJVJS-FNZWTVRRSA-N
MW688.65 g/mol
LogP5.83
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-(2,2,2-trifluoroethyl)pyrazole-3-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-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide (PubChem CID 142455376) has the molecular formula C28H23F7N6O3S2 and a molecular weight of 688.65 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-(2,2,2-trifluoroethyl)pyrazole-3-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-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide
PubChem CID142455376
Molecular FormulaC28H23F7N6O3S2
Molecular Weight688.65 g/mol
Exact Mass688.12
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-(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)c3ncc(C(F)(F)F)s3)C2)n1
InChIInChI=1S/C28H23F7N6O3S2/c1-39-9-8-23(38-39)46(43,44)40(15-27(30,31)32)20-5-2-17-10-21-16(13-37-41(21)19-6-3-18(29)4-7-19)11-26(17,12-20)24(42)25-36-14-22(45-25)28(33,34)35/h3-4,6-10,13-14,20H,2,5,11-12,15H2,1H3/t20-,26-/m0/s1
InChIKeyRZBPGZHJXIJVJS-FNZWTVRRSA-N
XLogP5.83
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.65
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide with MolForge

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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-(2,2,2-trifluoroethyl)pyrazole-3-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-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide (CID 142455376) 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-(2,2,2-trifluoroethyl)pyrazole-3-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-(2,2,2-trifluoroethyl)pyrazole-3-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-(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)c3ncc(C(F)(F)F)s3)C2)n1.
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-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide?
The InChIKey is RZBPGZHJXIJVJS-FNZWTVRRSA-N. The full InChI is InChI=1S/C28H23F7N6O3S2/c1-39-9-8-23(38-39)46(43,44)40(15-27(30,31)32)20-5-2-17-10-21-16(13-37-41(21)19-6-3-18(29)4-7-19)11-26(17,12-20)24(42)25-36-14-22(45-25)28(33,34)35/h3-4,6-10,13-14,20H,2,5,11-12,15H2,1H3/t20-,26-/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-(2,2,2-trifluoroethyl)pyrazole-3-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-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide has a molecular weight of 688.65 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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-(2,2,2-trifluoroethyl)pyrazole-3-sulfonamide is sourced from PubChem (CID 142455376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).