N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(2S)-2-[(4-methoxyphenyl)methyl-methylamino]propyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H28ClF2N7O3 — CID 118522420

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(2S)-2-[(4-methoxyphenyl)methyl-methylamino]propyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(2S)-2-[(4-methoxyphenyl)methyl-methylamino]propyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522420) has the molecular formula C29H28ClF2N7O3 and a molecular weight of 596.04 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(2S)-2-[(4-methoxyphenyl)methyl-methylamino]propyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(2S)-2-[(4-methoxyphenyl)methyl-methylamino]propyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522420
• Molecular Formula: C29H28ClF2N7O3
• Molecular Weight: 596.04 g/mol
• Exact Mass: 595.19
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(2S)-2-[(4-methoxyphenyl)methyl-methylamino]propyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: COc1ccc(CN(C)[C@@H](C)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)cc1
• InChI: InChI=1S/C29H28ClF2N7O3/c1-18(37(2)16-19-5-8-21(41-3)9-6-19)15-38-17-24(35-28(40)23-14-34-39-12-4-11-33-27(23)39)26(36-38)22-13-20(30)7-10-25(22)42-29(31)32/h4-14,17-18,29H,15-16H2,1-3H3,(H,35,40)/t18-/m0/s1
• InChIKey: IAMCWRMFSCNNEH-SFHVURJKSA-N
• XLogP: 5.63
• TPSA: 98.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.04
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(2S)-2-[(4-methoxyphenyl)methyl-methylamino]propyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(2S)-2-[(4-methoxyphenyl)methyl-methylamino]propyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522420) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(2S)-2-[(4-methoxyphenyl)methyl-methylamino]propyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(2S)-2-[(4-methoxyphenyl)methyl-methylamino]propyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(2S)-2-[(4-methoxyphenyl)methyl-methylamino]propyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(CN(C)[C@@H](C)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)cc1.

What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(2S)-2-[(4-methoxyphenyl)methyl-methylamino]propyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is IAMCWRMFSCNNEH-SFHVURJKSA-N. The full InChI is InChI=1S/C29H28ClF2N7O3/c1-18(37(2)16-19-5-8-21(41-3)9-6-19)15-38-17-24(35-28(40)23-14-34-39-12-4-11-33-27(23)39)26(36-38)22-13-20(30)7-10-25(22)42-29(31)32/h4-14,17-18,29H,15-16H2,1-3H3,(H,35,40)/t18-/m0/s1.

What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(2S)-2-[(4-methoxyphenyl)methyl-methylamino]propyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(2S)-2-[(4-methoxyphenyl)methyl-methylamino]propyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 596.04 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(2S)-2-[(4-methoxyphenyl)methyl-methylamino]propyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).