N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide

C33H33FN6O3S — CID 142456107

IUPACN-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide
SMILESCn1ccc(S(=O)(=O)N(C2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccc(C4CC4)cn3)C2)n1
InChIInChI=1S/C33H33FN6O3S/c1-38-15-14-31(37-38)44(42,43)40(27-11-12-27)28-8-5-24-16-30-23(20-36-39(30)26-9-6-25(34)7-10-26)17-33(24,18-28)32(41)29-13-4-22(19-35-29)21-2-3-21/h4,6-7,9-10,13-16,19-21,27-28H,2-3,5,8,11-12,17-18H2,1H3/t28-,33-/m0/s1
InChIKeySHUVTQWTVJCXSJ-UVMMSNCQSA-N
MW612.73 g/mol
LogP5.23
Rot. Bonds8

About N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide

N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide (PubChem CID 142456107) has the molecular formula C33H33FN6O3S and a molecular weight of 612.73 g/mol. Its IUPAC name is N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide.

Molecular Properties

Compound NameN-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide
PubChem CID142456107
Molecular FormulaC33H33FN6O3S
Molecular Weight612.73 g/mol
Exact Mass612.23
IUPAC NameN-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide
SMILESCn1ccc(S(=O)(=O)N(C2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccc(C4CC4)cn3)C2)n1
InChIInChI=1S/C33H33FN6O3S/c1-38-15-14-31(37-38)44(42,43)40(27-11-12-27)28-8-5-24-16-30-23(20-36-39(30)26-9-6-25(34)7-10-26)17-33(24,18-28)32(41)29-13-4-22(19-35-29)21-2-3-21/h4,6-7,9-10,13-16,19-21,27-28H,2-3,5,8,11-12,17-18H2,1H3/t28-,33-/m0/s1
InChIKeySHUVTQWTVJCXSJ-UVMMSNCQSA-N
XLogP5.23
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide?
The IUPAC name of N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide (CID 142456107) is N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide.
What is the SMILES notation for N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide?
The canonical SMILES for N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide is Cn1ccc(S(=O)(=O)N(C2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccc(C4CC4)cn3)C2)n1.
What is the InChIKey of N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide?
The InChIKey is SHUVTQWTVJCXSJ-UVMMSNCQSA-N. The full InChI is InChI=1S/C33H33FN6O3S/c1-38-15-14-31(37-38)44(42,43)40(27-11-12-27)28-8-5-24-16-30-23(20-36-39(30)26-9-6-25(34)7-10-26)17-33(24,18-28)32(41)29-13-4-22(19-35-29)21-2-3-21/h4,6-7,9-10,13-16,19-21,27-28H,2-3,5,8,11-12,17-18H2,1H3/t28-,33-/m0/s1.
What are the key properties of N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide?
N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide has a molecular weight of 612.73 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6S)-4a-(5-cyclopropylpyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide is sourced from PubChem (CID 142456107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).