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

C29H29FN6O2S2 — CID 142455483

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

N-(cyclopropylmethyl)-N-[1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylpyrazole-3-sulfinamide (PubChem CID 142455483) has the molecular formula C29H29FN6O2S2 and a molecular weight of 576.72 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylpyrazole-3-sulfinamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-N-[1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylpyrazole-3-sulfinamide
• PubChem CID: 142455483
• Molecular Formula: C29H29FN6O2S2
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.18
• IUPAC Name: N-(cyclopropylmethyl)-N-[1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylpyrazole-3-sulfinamide
• SMILES: Cn1ccc(S(=O)N(CC2CC2)C2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(C(=O)c3nccs3)C2)n1
• InChI: InChI=1S/C29H29FN6O2S2/c1-34-12-10-26(33-34)40(38)35(18-19-2-3-19)24-7-4-21-14-25-20(17-32-36(25)23-8-5-22(30)6-9-23)15-29(21,16-24)27(37)28-31-11-13-39-28/h5-6,8-14,17,19,24H,2-4,7,15-16,18H2,1H3
• InChIKey: QNBIMWYIESDSQY-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 85.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylpyrazole-3-sulfinamide?

The IUPAC name of N-(cyclopropylmethyl)-N-[1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylpyrazole-3-sulfinamide (CID 142455483) is N-(cyclopropylmethyl)-N-[1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylpyrazole-3-sulfinamide.

What is the SMILES notation for N-(cyclopropylmethyl)-N-[1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylpyrazole-3-sulfinamide?

The canonical SMILES for N-(cyclopropylmethyl)-N-[1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylpyrazole-3-sulfinamide is Cn1ccc(S(=O)N(CC2CC2)C2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(C(=O)c3nccs3)C2)n1.

What is the InChIKey of N-(cyclopropylmethyl)-N-[1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylpyrazole-3-sulfinamide?

The InChIKey is QNBIMWYIESDSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O2S2/c1-34-12-10-26(33-34)40(38)35(18-19-2-3-19)24-7-4-21-14-25-20(17-32-36(25)23-8-5-22(30)6-9-23)15-29(21,16-24)27(37)28-31-11-13-39-28/h5-6,8-14,17,19,24H,2-4,7,15-16,18H2,1H3.

What are the key properties of N-(cyclopropylmethyl)-N-[1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylpyrazole-3-sulfinamide?

N-(cyclopropylmethyl)-N-[1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylpyrazole-3-sulfinamide has a molecular weight of 576.72 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-N-[1-(4-fluorophenyl)-4a-(1,3-thiazole-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylpyrazole-3-sulfinamide is sourced from PubChem (CID 142455483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).