N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(methylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H29ClF2N8O3 — CID 118522774

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(methylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(methylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522774) has the molecular formula C27H29ClF2N8O3 and a molecular weight of 587.03 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(methylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(methylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522774
• Molecular Formula: C27H29ClF2N8O3
• Molecular Weight: 587.03 g/mol
• Exact Mass: 586.20
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(methylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CNC(=O)CCCN1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
• InChI: InChI=1S/C27H29ClF2N8O3/c1-31-23(39)4-2-10-36-12-7-18(8-13-36)38-16-21(34-26(40)20-15-33-37-11-3-9-32-25(20)37)24(35-38)19-14-17(28)5-6-22(19)41-27(29)30/h3,5-6,9,11,14-16,18,27H,2,4,7-8,10,12-13H2,1H3,(H,31,39)(H,34,40)
• InChIKey: IDTKKMXWIYNSRN-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 118.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.03
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(methylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522774) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(methylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(methylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNC(=O)CCCN1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.

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

The InChIKey is IDTKKMXWIYNSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2N8O3/c1-31-23(39)4-2-10-36-12-7-18(8-13-36)38-16-21(34-26(40)20-15-33-37-11-3-9-32-25(20)37)24(35-38)19-14-17(28)5-6-22(19)41-27(29)30/h3,5-6,9,11,14-16,18,27H,2,4,7-8,10,12-13H2,1H3,(H,31,39)(H,34,40).

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(methylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 587.03 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 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-[1-[4-(methylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).