N-[5-[(4R)-4-[acetyl(methyl)amino]azepan-1-yl]-1-methylpyrazol-4-yl]-5-amino-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

C23H27F2N7O2S — CID 58464866

About N-[5-[(4R)-4-[acetyl(methyl)amino]azepan-1-yl]-1-methylpyrazol-4-yl]-5-amino-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

N-[5-[(4R)-4-[acetyl(methyl)amino]azepan-1-yl]-1-methylpyrazol-4-yl]-5-amino-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 58464866) has the molecular formula C23H27F2N7O2S and a molecular weight of 503.58 g/mol. Its IUPAC name is N-[5-[(4R)-4-[acetyl(methyl)amino]azepan-1-yl]-1-methylpyrazol-4-yl]-5-amino-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(4R)-4-[acetyl(methyl)amino]azepan-1-yl]-1-methylpyrazol-4-yl]-5-amino-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 58464866
• Molecular Formula: C23H27F2N7O2S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.19
• IUPAC Name: N-[5-[(4R)-4-[acetyl(methyl)amino]azepan-1-yl]-1-methylpyrazol-4-yl]-5-amino-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
• SMILES: CC(=O)N(C)[C@@H]1CCCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC1
• InChI: InChI=1S/C23H27F2N7O2S/c1-13(33)30(2)14-6-5-10-32(11-9-14)23-17(12-27-31(23)3)28-21(34)19-20(26)35-22(29-19)18-15(24)7-4-8-16(18)25/h4,7-8,12,14H,5-6,9-11,26H2,1-3H3,(H,28,34)/t14-/m1/s1
• InChIKey: HJYWTVMPWDTCSD-CQSZACIVSA-N
• XLogP: 3.49
• TPSA: 109.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4R)-4-[acetyl(methyl)amino]azepan-1-yl]-1-methylpyrazol-4-yl]-5-amino-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[5-[(4R)-4-[acetyl(methyl)amino]azepan-1-yl]-1-methylpyrazol-4-yl]-5-amino-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 58464866) is N-[5-[(4R)-4-[acetyl(methyl)amino]azepan-1-yl]-1-methylpyrazol-4-yl]-5-amino-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[5-[(4R)-4-[acetyl(methyl)amino]azepan-1-yl]-1-methylpyrazol-4-yl]-5-amino-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[5-[(4R)-4-[acetyl(methyl)amino]azepan-1-yl]-1-methylpyrazol-4-yl]-5-amino-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is CC(=O)N(C)[C@@H]1CCCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC1.

What is the InChIKey of N-[5-[(4R)-4-[acetyl(methyl)amino]azepan-1-yl]-1-methylpyrazol-4-yl]-5-amino-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?

The InChIKey is HJYWTVMPWDTCSD-CQSZACIVSA-N. The full InChI is InChI=1S/C23H27F2N7O2S/c1-13(33)30(2)14-6-5-10-32(11-9-14)23-17(12-27-31(23)3)28-21(34)19-20(26)35-22(29-19)18-15(24)7-4-8-16(18)25/h4,7-8,12,14H,5-6,9-11,26H2,1-3H3,(H,28,34)/t14-/m1/s1.

What are the key properties of N-[5-[(4R)-4-[acetyl(methyl)amino]azepan-1-yl]-1-methylpyrazol-4-yl]-5-amino-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?

N-[5-[(4R)-4-[acetyl(methyl)amino]azepan-1-yl]-1-methylpyrazol-4-yl]-5-amino-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 503.58 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4R)-4-[acetyl(methyl)amino]azepan-1-yl]-1-methylpyrazol-4-yl]-5-amino-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58464866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).