N-[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-sulfinamide

C30H31FN6O2S2 — CID 142455350

About N-[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-sulfinamide

N-[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-sulfinamide (PubChem CID 142455350) has the molecular formula C30H31FN6O2S2 and a molecular weight of 590.75 g/mol. Its IUPAC name is N-[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-sulfinamide.

Molecular Properties

• Compound Name: N-[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-sulfinamide
• PubChem CID: 142455350
• Molecular Formula: C30H31FN6O2S2
• Molecular Weight: 590.75 g/mol
• Exact Mass: 590.19
• IUPAC Name: N-[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-sulfinamide
• SMILES: CCN(C1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(C(=O)c2ncc(C3CC3)s2)C1)S(=O)c1cnn(C)c1
• InChI: InChI=1S/C30H31FN6O2S2/c1-3-36(41(39)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(40-29)19-4-5-19/h7-8,10-12,15-19,24H,3-6,9,13-14H2,1-2H3
• InChIKey: NSFXKMGLPHRRKY-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 85.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.75
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[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-sulfinamide?

The IUPAC name of N-[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-sulfinamide (CID 142455350) is N-[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-sulfinamide.

What is the SMILES notation for N-[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-sulfinamide?

The canonical SMILES for N-[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-sulfinamide is CCN(C1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(C(=O)c2ncc(C3CC3)s2)C1)S(=O)c1cnn(C)c1.

What is the InChIKey of N-[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-sulfinamide?

The InChIKey is NSFXKMGLPHRRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O2S2/c1-3-36(41(39)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(40-29)19-4-5-19/h7-8,10-12,15-19,24H,3-6,9,13-14H2,1-2H3.

What are the key properties of N-[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-sulfinamide?

N-[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-sulfinamide has a molecular weight of 590.75 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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-sulfinamide is sourced from PubChem (CID 142455350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).