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

C30H31FN6O3S2 — CID 142455500

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-ethyl-1-methylpyrazole-4-sulfonamide
SMILESCCN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C3CC3)s2)C1)S(=O)(=O)c1cnn(C)c1
InChIInChI=1S/C30H31FN6O3S2/c1-3-36(42(39,40)25-16-33-35(2)18-25)24-9-6-21-12-26-20(15-34-37(26)23-10-7-22(31)8-11-23)13-30(21,14-24)28(38)29-32-17-27(41-29)19-4-5-19/h7-8,10-12,15-19,24H,3-6,9,13-14H2,1-2H3/t24-,30-/m0/s1
InChIKeyDGJWRSFEPPKWMU-NGQVCNFZSA-N
MW606.75 g/mol
LogP5.15
Rot. Bonds8

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-ethyl-1-methylpyrazole-4-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-ethyl-1-methylpyrazole-4-sulfonamide (PubChem CID 142455500) has the molecular formula C30H31FN6O3S2 and a molecular weight of 606.75 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-ethyl-1-methylpyrazole-4-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-ethyl-1-methylpyrazole-4-sulfonamide
PubChem CID142455500
Molecular FormulaC30H31FN6O3S2
Molecular Weight606.75 g/mol
Exact Mass606.19
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-ethyl-1-methylpyrazole-4-sulfonamide
SMILESCCN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C3CC3)s2)C1)S(=O)(=O)c1cnn(C)c1
InChIInChI=1S/C30H31FN6O3S2/c1-3-36(42(39,40)25-16-33-35(2)18-25)24-9-6-21-12-26-20(15-34-37(26)23-10-7-22(31)8-11-23)13-30(21,14-24)28(38)29-32-17-27(41-29)19-4-5-19/h7-8,10-12,15-19,24H,3-6,9,13-14H2,1-2H3/t24-,30-/m0/s1
InChIKeyDGJWRSFEPPKWMU-NGQVCNFZSA-N
XLogP5.15
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.75
LogP ≤ 55.15
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-ethyl-1-methylpyrazole-4-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-ethyl-1-methylpyrazole-4-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-ethyl-1-methylpyrazole-4-sulfonamide (CID 142455500) 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-ethyl-1-methylpyrazole-4-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-ethyl-1-methylpyrazole-4-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-ethyl-1-methylpyrazole-4-sulfonamide is CCN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C3CC3)s2)C1)S(=O)(=O)c1cnn(C)c1.
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-ethyl-1-methylpyrazole-4-sulfonamide?
The InChIKey is DGJWRSFEPPKWMU-NGQVCNFZSA-N. The full InChI is InChI=1S/C30H31FN6O3S2/c1-3-36(42(39,40)25-16-33-35(2)18-25)24-9-6-21-12-26-20(15-34-37(26)23-10-7-22(31)8-11-23)13-30(21,14-24)28(38)29-32-17-27(41-29)19-4-5-19/h7-8,10-12,15-19,24H,3-6,9,13-14H2,1-2H3/t24-,30-/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-ethyl-1-methylpyrazole-4-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-ethyl-1-methylpyrazole-4-sulfonamide has a molecular weight of 606.75 g/mol, XLogP of 5.15, 8 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-ethyl-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 142455500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).