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

C28H27FN6O3S2 — CID 142455825

IUPACN-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-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)c3nccs3)C2)n1
InChIInChI=1S/C28H27FN6O3S2/c1-33-12-10-25(32-33)40(37,38)35(22-8-9-22)23-5-2-19-14-24-18(17-31-34(24)21-6-3-20(29)4-7-21)15-28(19,16-23)26(36)27-30-11-13-39-27/h3-4,6-7,10-14,17,22-23H,2,5,8-9,15-16H2,1H3/t23-,28-/m0/s1
InChIKeyKACXKFJTWWTHNQ-FIPFOOKPSA-N
MW578.70 g/mol
LogP4.42
Rot. Bonds7

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

N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide (PubChem CID 142455825) has the molecular formula C28H27FN6O3S2 and a molecular weight of 578.70 g/mol. Its IUPAC name is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide.

Molecular Properties

Compound NameN-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide
PubChem CID142455825
Molecular FormulaC28H27FN6O3S2
Molecular Weight578.70 g/mol
Exact Mass578.16
IUPAC NameN-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-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)c3nccs3)C2)n1
InChIInChI=1S/C28H27FN6O3S2/c1-33-12-10-25(32-33)40(37,38)35(22-8-9-22)23-5-2-19-14-24-18(17-31-34(24)21-6-3-20(29)4-7-21)15-28(19,16-23)26(36)27-30-11-13-39-27/h3-4,6-7,10-14,17,22-23H,2,5,8-9,15-16H2,1H3/t23-,28-/m0/s1
InChIKeyKACXKFJTWWTHNQ-FIPFOOKPSA-N
XLogP4.42
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide?
The IUPAC name of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide (CID 142455825) is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-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)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide?
The canonical SMILES for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-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)c3nccs3)C2)n1.
What is the InChIKey of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide?
The InChIKey is KACXKFJTWWTHNQ-FIPFOOKPSA-N. The full InChI is InChI=1S/C28H27FN6O3S2/c1-33-12-10-25(32-33)40(37,38)35(22-8-9-22)23-5-2-19-14-24-18(17-31-34(24)21-6-3-20(29)4-7-21)15-28(19,16-23)26(36)27-30-11-13-39-27/h3-4,6-7,10-14,17,22-23H,2,5,8-9,15-16H2,1H3/t23-,28-/m0/s1.
What are the key properties of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide?
N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide has a molecular weight of 578.70 g/mol, XLogP of 4.42, 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-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrazole-3-sulfonamide is sourced from PubChem (CID 142455825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).