N-[1-ethyl-5-[(4R)-4-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]pyrazol-4-yl]-2-(2-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide

C25H27F4N5O2S — CID 58464961

About N-[1-ethyl-5-[(4R)-4-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]pyrazol-4-yl]-2-(2-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide

N-[1-ethyl-5-[(4R)-4-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]pyrazol-4-yl]-2-(2-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide (PubChem CID 58464961) has the molecular formula C25H27F4N5O2S and a molecular weight of 537.58 g/mol. Its IUPAC name is N-[1-ethyl-5-[(4R)-4-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]pyrazol-4-yl]-2-(2-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-ethyl-5-[(4R)-4-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]pyrazol-4-yl]-2-(2-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide
• PubChem CID: 58464961
• Molecular Formula: C25H27F4N5O2S
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.18
• IUPAC Name: N-[1-ethyl-5-[(4R)-4-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]pyrazol-4-yl]-2-(2-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide
• SMILES: CCn1ncc(NC(=O)c2nc(-c3ccccc3F)sc2C)c1N1CCC[C@@H](CC(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C25H27F4N5O2S/c1-3-34-24(33-11-6-7-16(10-12-33)13-20(35)25(27,28)29)19(14-30-34)31-22(36)21-15(2)37-23(32-21)17-8-4-5-9-18(17)26/h4-5,8-9,14,16H,3,6-7,10-13H2,1-2H3,(H,31,36)/t16-/m1/s1
• InChIKey: VRDGTZXBESENHD-MRXNPFEDSA-N
• XLogP: 5.85
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-ethyl-5-[(4R)-4-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]pyrazol-4-yl]-2-(2-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[1-ethyl-5-[(4R)-4-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]pyrazol-4-yl]-2-(2-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide (CID 58464961) is N-[1-ethyl-5-[(4R)-4-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]pyrazol-4-yl]-2-(2-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[1-ethyl-5-[(4R)-4-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]pyrazol-4-yl]-2-(2-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[1-ethyl-5-[(4R)-4-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]pyrazol-4-yl]-2-(2-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide is CCn1ncc(NC(=O)c2nc(-c3ccccc3F)sc2C)c1N1CCC[C@@H](CC(=O)C(F)(F)F)CC1.

What is the InChIKey of N-[1-ethyl-5-[(4R)-4-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]pyrazol-4-yl]-2-(2-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide?

The InChIKey is VRDGTZXBESENHD-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27F4N5O2S/c1-3-34-24(33-11-6-7-16(10-12-33)13-20(35)25(27,28)29)19(14-30-34)31-22(36)21-15(2)37-23(32-21)17-8-4-5-9-18(17)26/h4-5,8-9,14,16H,3,6-7,10-13H2,1-2H3,(H,31,36)/t16-/m1/s1.

What are the key properties of N-[1-ethyl-5-[(4R)-4-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]pyrazol-4-yl]-2-(2-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide?

N-[1-ethyl-5-[(4R)-4-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]pyrazol-4-yl]-2-(2-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 537.58 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-ethyl-5-[(4R)-4-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]pyrazol-4-yl]-2-(2-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58464961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).