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-(cyclopropylmethyl)-1-methylpyrazole-3-sulfonamide

C32H33FN6O3S2 — CID 142456280

IUPACN-[(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-(cyclopropylmethyl)-1-methylpyrazole-3-sulfonamide
SMILESCn1ccc(S(=O)(=O)N(CC2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ncc(C4CC4)s3)C2)n1
InChIInChI=1S/C32H33FN6O3S2/c1-37-13-12-29(36-37)44(41,42)38(19-20-2-3-20)26-9-6-23-14-27-22(17-35-39(27)25-10-7-24(33)8-11-25)15-32(23,16-26)30(40)31-34-18-28(43-31)21-4-5-21/h7-8,10-14,17-18,20-21,26H,2-6,9,15-16,19H2,1H3/t26-,32-/m0/s1
InChIKeyQCMGRVDRZZJSDD-IEWVHIKDSA-N
MW632.79 g/mol
LogP5.54
Rot. Bonds9

About 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-(cyclopropylmethyl)-1-methylpyrazole-3-sulfonamide

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-(cyclopropylmethyl)-1-methylpyrazole-3-sulfonamide (PubChem CID 142456280) has the molecular formula C32H33FN6O3S2 and a molecular weight of 632.79 g/mol. Its IUPAC name is 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-(cyclopropylmethyl)-1-methylpyrazole-3-sulfonamide.

Molecular Properties

Compound NameN-[(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-(cyclopropylmethyl)-1-methylpyrazole-3-sulfonamide
PubChem CID142456280
Molecular FormulaC32H33FN6O3S2
Molecular Weight632.79 g/mol
Exact Mass632.20
IUPAC NameN-[(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-(cyclopropylmethyl)-1-methylpyrazole-3-sulfonamide
SMILESCn1ccc(S(=O)(=O)N(CC2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ncc(C4CC4)s3)C2)n1
InChIInChI=1S/C32H33FN6O3S2/c1-37-13-12-29(36-37)44(41,42)38(19-20-2-3-20)26-9-6-23-14-27-22(17-35-39(27)25-10-7-24(33)8-11-25)15-32(23,16-26)30(40)31-34-18-28(43-31)21-4-5-21/h7-8,10-14,17-18,20-21,26H,2-6,9,15-16,19H2,1H3/t26-,32-/m0/s1
InChIKeyQCMGRVDRZZJSDD-IEWVHIKDSA-N
XLogP5.54
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.79
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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-(cyclopropylmethyl)-1-methylpyrazole-3-sulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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-(cyclopropylmethyl)-1-methylpyrazole-3-sulfonamide?
The IUPAC name of 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-(cyclopropylmethyl)-1-methylpyrazole-3-sulfonamide (CID 142456280) is 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-(cyclopropylmethyl)-1-methylpyrazole-3-sulfonamide.
What is the SMILES notation for 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-(cyclopropylmethyl)-1-methylpyrazole-3-sulfonamide?
The canonical SMILES for 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-(cyclopropylmethyl)-1-methylpyrazole-3-sulfonamide is Cn1ccc(S(=O)(=O)N(CC2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ncc(C4CC4)s3)C2)n1.
What is the InChIKey of 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-(cyclopropylmethyl)-1-methylpyrazole-3-sulfonamide?
The InChIKey is QCMGRVDRZZJSDD-IEWVHIKDSA-N. The full InChI is InChI=1S/C32H33FN6O3S2/c1-37-13-12-29(36-37)44(41,42)38(19-20-2-3-20)26-9-6-23-14-27-22(17-35-39(27)25-10-7-24(33)8-11-25)15-32(23,16-26)30(40)31-34-18-28(43-31)21-4-5-21/h7-8,10-14,17-18,20-21,26H,2-6,9,15-16,19H2,1H3/t26-,32-/m0/s1.
What are the key properties of 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-(cyclopropylmethyl)-1-methylpyrazole-3-sulfonamide?
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-(cyclopropylmethyl)-1-methylpyrazole-3-sulfonamide has a molecular weight of 632.79 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(cyclopropylmethyl)-1-methylpyrazole-3-sulfonamide is sourced from PubChem (CID 142456280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).