N-[1-[1-[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-5-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C40H47ClF2N12O4 — CID 167439920

About N-[1-[1-[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-5-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[1-[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-5-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167439920) has the molecular formula C40H47ClF2N12O4 and a molecular weight of 833.34 g/mol. Its IUPAC name is N-[1-[1-[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-5-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[1-[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-5-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 167439920
• Molecular Formula: C40H47ClF2N12O4
• Molecular Weight: 833.34 g/mol
• Exact Mass: 832.35
• IUPAC Name: N-[1-[1-[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-5-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C1CCN(c2cc(N3CCN(CCCCN4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CC9=O)nc67)c(C(F)F)n5)CC4)CC3)ccc2Cl)C(=O)N1
• InChI: InChI=1S/C40H47ClF2N12O4/c41-30-4-3-27(20-32(30)52-13-8-35(57)47-40(52)59)51-17-15-50(16-18-51)10-2-1-9-49-11-5-26(6-12-49)55-24-31(36(48-55)37(42)43)45-39(58)29-22-44-54-14-7-34(46-38(29)54)53-23-25-19-28(53)21-33(25)56/h3-4,7,14,20,22,24-26,28,37H,1-2,5-6,8-13,15-19,21,23H2,(H,45,58)(H,47,57,59)/t25-,28-/m1/s1
• InChIKey: FIZSDLVFLKZJRF-LEAFIULHSA-N
• XLogP: 4.62
• TPSA: 156.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.34
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-5-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[1-[1-[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-5-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167439920) is N-[1-[1-[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-5-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[1-[1-[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-5-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[1-[1-[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-5-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CCN(c2cc(N3CCN(CCCCN4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CC9=O)nc67)c(C(F)F)n5)CC4)CC3)ccc2Cl)C(=O)N1.

What is the InChIKey of N-[1-[1-[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-5-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is FIZSDLVFLKZJRF-LEAFIULHSA-N. The full InChI is InChI=1S/C40H47ClF2N12O4/c41-30-4-3-27(20-32(30)52-13-8-35(57)47-40(52)59)51-17-15-50(16-18-51)10-2-1-9-49-11-5-26(6-12-49)55-24-31(36(48-55)37(42)43)45-39(58)29-22-44-54-14-7-34(46-38(29)54)53-23-25-19-28(53)21-33(25)56/h3-4,7,14,20,22,24-26,28,37H,1-2,5-6,8-13,15-19,21,23H2,(H,45,58)(H,47,57,59)/t25-,28-/m1/s1.

What are the key properties of N-[1-[1-[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-5-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[1-[1-[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-5-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 833.34 g/mol, XLogP of 4.62, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[4-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-5-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167439920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).