2-(4-fluorophenyl)-N-[6-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-1,3-thiazole-4-carboxamide

C29H31FN6O2S — CID 118182672

About 2-(4-fluorophenyl)-N-[6-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-1,3-thiazole-4-carboxamide

2-(4-fluorophenyl)-N-[6-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-1,3-thiazole-4-carboxamide (PubChem CID 118182672) has the molecular formula C29H31FN6O2S and a molecular weight of 546.67 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[6-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-[6-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 118182672
• Molecular Formula: C29H31FN6O2S
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.22
• IUPAC Name: 2-(4-fluorophenyl)-N-[6-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1cc2nn(CC(=O)N3CCC(N4CCCC4)CC3)cc2cc1NC(=O)c1csc(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C29H31FN6O2S/c1-19-14-25-21(15-24(19)31-28(38)26-18-39-29(32-26)20-4-6-22(30)7-5-20)16-36(33-25)17-27(37)35-12-8-23(9-13-35)34-10-2-3-11-34/h4-7,14-16,18,23H,2-3,8-13,17H2,1H3,(H,31,38)
• InChIKey: VFNQOPFYDPVEAE-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[6-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-N-[6-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-1,3-thiazole-4-carboxamide (CID 118182672) is 2-(4-fluorophenyl)-N-[6-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-N-[6-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-N-[6-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-1,3-thiazole-4-carboxamide is Cc1cc2nn(CC(=O)N3CCC(N4CCCC4)CC3)cc2cc1NC(=O)c1csc(-c2ccc(F)cc2)n1.

What is the InChIKey of 2-(4-fluorophenyl)-N-[6-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is VFNQOPFYDPVEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O2S/c1-19-14-25-21(15-24(19)31-28(38)26-18-39-29(32-26)20-4-6-22(30)7-5-20)16-36(33-25)17-27(37)35-12-8-23(9-13-35)34-10-2-3-11-34/h4-7,14-16,18,23H,2-3,8-13,17H2,1H3,(H,31,38).

What are the key properties of 2-(4-fluorophenyl)-N-[6-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-1,3-thiazole-4-carboxamide?

2-(4-fluorophenyl)-N-[6-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 546.67 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-[6-methyl-2-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118182672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).