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]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide

C31H33FN6O3S2 — CID 142455424

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]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide
SMILESCC(C)N([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C3CC3)s2)C1)S(=O)(=O)c1ccn(C)n1
InChIInChI=1S/C31H33FN6O3S2/c1-19(2)38(43(40,41)28-12-13-36(3)35-28)25-9-6-22-14-26-21(17-34-37(26)24-10-7-23(32)8-11-24)15-31(22,16-25)29(39)30-33-18-27(42-30)20-4-5-20/h7-8,10-14,17-20,25H,4-6,9,15-16H2,1-3H3/t25-,31-/m0/s1
InChIKeyUEIZDFHKFNFNJR-FKAPRUDGSA-N
MW620.78 g/mol
LogP5.54
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]-1-methyl-N-propan-2-ylpyrazole-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]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide (PubChem CID 142455424) has the molecular formula C31H33FN6O3S2 and a molecular weight of 620.78 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]-1-methyl-N-propan-2-ylpyrazole-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]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide
PubChem CID142455424
Molecular FormulaC31H33FN6O3S2
Molecular Weight620.78 g/mol
Exact Mass620.20
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]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide
SMILESCC(C)N([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C3CC3)s2)C1)S(=O)(=O)c1ccn(C)n1
InChIInChI=1S/C31H33FN6O3S2/c1-19(2)38(43(40,41)28-12-13-36(3)35-28)25-9-6-22-14-26-21(17-34-37(26)24-10-7-23(32)8-11-24)15-31(22,16-25)29(39)30-33-18-27(42-30)20-4-5-20/h7-8,10-14,17-20,25H,4-6,9,15-16H2,1-3H3/t25-,31-/m0/s1
InChIKeyUEIZDFHKFNFNJR-FKAPRUDGSA-N
XLogP5.54
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.78
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]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide with MolForge

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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]-1-methyl-N-propan-2-ylpyrazole-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]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide (CID 142455424) 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]-1-methyl-N-propan-2-ylpyrazole-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]-1-methyl-N-propan-2-ylpyrazole-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]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide is CC(C)N([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C3CC3)s2)C1)S(=O)(=O)c1ccn(C)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]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide?
The InChIKey is UEIZDFHKFNFNJR-FKAPRUDGSA-N. The full InChI is InChI=1S/C31H33FN6O3S2/c1-19(2)38(43(40,41)28-12-13-36(3)35-28)25-9-6-22-14-26-21(17-34-37(26)24-10-7-23(32)8-11-24)15-31(22,16-25)29(39)30-33-18-27(42-30)20-4-5-20/h7-8,10-14,17-20,25H,4-6,9,15-16H2,1-3H3/t25-,31-/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]-1-methyl-N-propan-2-ylpyrazole-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]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide has a molecular weight of 620.78 g/mol, XLogP of 5.54, 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]-1-methyl-N-propan-2-ylpyrazole-3-sulfonamide is sourced from PubChem (CID 142455424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).