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

C31H35ClF2N8O4 — CID 118522366

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(oxan-4-ylamino)-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-(oxan-4-ylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522366) has the molecular formula C31H35ClF2N8O4 and a molecular weight of 657.12 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(oxan-4-ylamino)-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-(oxan-4-ylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522366
• Molecular Formula: C31H35ClF2N8O4
• Molecular Weight: 657.12 g/mol
• Exact Mass: 656.24
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(oxan-4-ylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(CCCN1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1)NC1CCOCC1
• InChI: InChI=1S/C31H35ClF2N8O4/c32-20-4-5-26(46-31(33)34)23(17-20)28-25(38-30(44)24-18-36-41-12-2-10-35-29(24)41)19-42(39-28)22-6-13-40(14-7-22)11-1-3-27(43)37-21-8-15-45-16-9-21/h2,4-5,10,12,17-19,21-22,31H,1,3,6-9,11,13-16H2,(H,37,43)(H,38,44)
• InChIKey: NIVDAFZUMYCAFE-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 127.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.12
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(oxan-4-ylamino)-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-(oxan-4-ylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522366) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(oxan-4-ylamino)-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-(oxan-4-ylamino)-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-(oxan-4-ylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(CCCN1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1)NC1CCOCC1.

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

The InChIKey is NIVDAFZUMYCAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF2N8O4/c32-20-4-5-26(46-31(33)34)23(17-20)28-25(38-30(44)24-18-36-41-12-2-10-35-29(24)41)19-42(39-28)22-6-13-40(14-7-22)11-1-3-27(43)37-21-8-15-45-16-9-21/h2,4-5,10,12,17-19,21-22,31H,1,3,6-9,11,13-16H2,(H,37,43)(H,38,44).

What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(oxan-4-ylamino)-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-(oxan-4-ylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 657.12 g/mol, XLogP of 4.81, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-[4-(oxan-4-ylamino)-4-oxobutyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).