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

C30H33ClF2N8O4 — CID 118522644

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-morpholin-4-yl-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-morpholin-4-yl-4-oxobutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522644) has the molecular formula C30H33ClF2N8O4 and a molecular weight of 643.10 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-morpholin-4-yl-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-morpholin-4-yl-4-oxobutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522644
• Molecular Formula: C30H33ClF2N8O4
• Molecular Weight: 643.10 g/mol
• Exact Mass: 642.23
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-morpholin-4-yl-4-oxobutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cn(C2CCN(CCCC(=O)N3CCOCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
• InChI: InChI=1S/C30H33ClF2N8O4/c31-20-4-5-25(45-30(32)33)22(17-20)27-24(36-29(43)23-18-35-40-10-2-8-34-28(23)40)19-41(37-27)21-6-11-38(12-7-21)9-1-3-26(42)39-13-15-44-16-14-39/h2,4-5,8,10,17-19,21,30H,1,3,6-7,9,11-16H2,(H,36,43)
• InChIKey: URZPBRUMXOAYET-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 119.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.10
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-morpholin-4-yl-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-morpholin-4-yl-4-oxobutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522644) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-morpholin-4-yl-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-morpholin-4-yl-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-morpholin-4-yl-4-oxobutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(C2CCN(CCCC(=O)N3CCOCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.

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

The InChIKey is URZPBRUMXOAYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF2N8O4/c31-20-4-5-25(45-30(32)33)22(17-20)27-24(36-29(43)23-18-35-40-10-2-8-34-28(23)40)19-41(37-27)21-6-11-38(12-7-21)9-1-3-26(42)39-13-15-44-16-14-39/h2,4-5,8,10,17-19,21,30H,1,3,6-7,9,11-16H2,(H,36,43).

What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(4-morpholin-4-yl-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-morpholin-4-yl-4-oxobutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 643.10 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 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-morpholin-4-yl-4-oxobutyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).