N-[3-(5-cyano-2-methoxyphenyl)-1-[3,3-difluoro-2-hydroxy-2-(trifluoromethyl)hexyl]pyrazol-4-yl]-6-methyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide

C29H29F5N6O3 — CID 123929914

About N-[3-(5-cyano-2-methoxyphenyl)-1-[3,3-difluoro-2-hydroxy-2-(trifluoromethyl)hexyl]pyrazol-4-yl]-6-methyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide

N-[3-(5-cyano-2-methoxyphenyl)-1-[3,3-difluoro-2-hydroxy-2-(trifluoromethyl)hexyl]pyrazol-4-yl]-6-methyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide (PubChem CID 123929914) has the molecular formula C29H29F5N6O3 and a molecular weight of 604.58 g/mol. Its IUPAC name is N-[3-(5-cyano-2-methoxyphenyl)-1-[3,3-difluoro-2-hydroxy-2-(trifluoromethyl)hexyl]pyrazol-4-yl]-6-methyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide.

Molecular Properties

• Compound Name: N-[3-(5-cyano-2-methoxyphenyl)-1-[3,3-difluoro-2-hydroxy-2-(trifluoromethyl)hexyl]pyrazol-4-yl]-6-methyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide
• PubChem CID: 123929914
• Molecular Formula: C29H29F5N6O3
• Molecular Weight: 604.58 g/mol
• Exact Mass: 604.22
• IUPAC Name: N-[3-(5-cyano-2-methoxyphenyl)-1-[3,3-difluoro-2-hydroxy-2-(trifluoromethyl)hexyl]pyrazol-4-yl]-6-methyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide
• SMILES: CCCC(F)(F)C(O)(Cn1cc(NC(=O)C2=C3N=CC=CN3C(C)CC=C2)c(-c2cc(C#N)ccc2OC)n1)C(F)(F)F
• InChI: InChI=1S/C29H29F5N6O3/c1-4-11-28(30,31)27(42,29(32,33)34)17-39-16-22(24(38-39)21-14-19(15-35)9-10-23(21)43-3)37-26(41)20-8-5-7-18(2)40-13-6-12-36-25(20)40/h5-6,8-10,12-14,16,18,42H,4,7,11,17H2,1-3H3,(H,37,41)
• InChIKey: NYJJSTHKZAXHCR-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 115.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.58
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-cyano-2-methoxyphenyl)-1-[3,3-difluoro-2-hydroxy-2-(trifluoromethyl)hexyl]pyrazol-4-yl]-6-methyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide?

The IUPAC name of N-[3-(5-cyano-2-methoxyphenyl)-1-[3,3-difluoro-2-hydroxy-2-(trifluoromethyl)hexyl]pyrazol-4-yl]-6-methyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide (CID 123929914) is N-[3-(5-cyano-2-methoxyphenyl)-1-[3,3-difluoro-2-hydroxy-2-(trifluoromethyl)hexyl]pyrazol-4-yl]-6-methyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide.

What is the SMILES notation for N-[3-(5-cyano-2-methoxyphenyl)-1-[3,3-difluoro-2-hydroxy-2-(trifluoromethyl)hexyl]pyrazol-4-yl]-6-methyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide?

The canonical SMILES for N-[3-(5-cyano-2-methoxyphenyl)-1-[3,3-difluoro-2-hydroxy-2-(trifluoromethyl)hexyl]pyrazol-4-yl]-6-methyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide is CCCC(F)(F)C(O)(Cn1cc(NC(=O)C2=C3N=CC=CN3C(C)CC=C2)c(-c2cc(C#N)ccc2OC)n1)C(F)(F)F.

What is the InChIKey of N-[3-(5-cyano-2-methoxyphenyl)-1-[3,3-difluoro-2-hydroxy-2-(trifluoromethyl)hexyl]pyrazol-4-yl]-6-methyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide?

The InChIKey is NYJJSTHKZAXHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F5N6O3/c1-4-11-28(30,31)27(42,29(32,33)34)17-39-16-22(24(38-39)21-14-19(15-35)9-10-23(21)43-3)37-26(41)20-8-5-7-18(2)40-13-6-12-36-25(20)40/h5-6,8-10,12-14,16,18,42H,4,7,11,17H2,1-3H3,(H,37,41).

What are the key properties of N-[3-(5-cyano-2-methoxyphenyl)-1-[3,3-difluoro-2-hydroxy-2-(trifluoromethyl)hexyl]pyrazol-4-yl]-6-methyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide?

N-[3-(5-cyano-2-methoxyphenyl)-1-[3,3-difluoro-2-hydroxy-2-(trifluoromethyl)hexyl]pyrazol-4-yl]-6-methyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide has a molecular weight of 604.58 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-cyano-2-methoxyphenyl)-1-[3,3-difluoro-2-hydroxy-2-(trifluoromethyl)hexyl]pyrazol-4-yl]-6-methyl-6,7-dihydropyrimido[1,2-a]azepine-10-carboxamide is sourced from PubChem (CID 123929914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).