N-[3-(difluoromethyl)-1-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C38H44F3N11O5 — CID 167439878

IUPACN-[3-(difluoromethyl)-1-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CCN(c2cc(C(=O)N3CCC(CCN4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCOCC8)nc67)c(C(F)F)n5)CC4)CC3)ccc2F)C(=O)N1
InChIInChI=1S/C38H44F3N11O5/c39-28-2-1-25(21-30(28)50-15-9-32(53)45-38(50)56)37(55)49-13-4-24(5-14-49)3-10-47-11-6-26(7-12-47)52-23-29(33(46-52)34(40)41)43-36(54)27-22-42-51-16-8-31(44-35(27)51)48-17-19-57-20-18-48/h1-2,8,16,21-24,26,34H,3-7,9-15,17-20H2,(H,43,54)(H,45,53,56)
InChIKeyXLUXBVWVKMNPIK-UHFFFAOYSA-N
MW791.84 g/mol
LogP4.12
Rot. Bonds10

About N-[3-(difluoromethyl)-1-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167439878) has the molecular formula C38H44F3N11O5 and a molecular weight of 791.84 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID167439878
Molecular FormulaC38H44F3N11O5
Molecular Weight791.84 g/mol
Exact Mass791.35
IUPAC NameN-[3-(difluoromethyl)-1-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CCN(c2cc(C(=O)N3CCC(CCN4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCOCC8)nc67)c(C(F)F)n5)CC4)CC3)ccc2F)C(=O)N1
InChIInChI=1S/C38H44F3N11O5/c39-28-2-1-25(21-30(28)50-15-9-32(53)45-38(50)56)37(55)49-13-4-24(5-14-49)3-10-47-11-6-26(7-12-47)52-23-29(33(46-52)34(40)41)43-36(54)27-22-42-51-16-8-31(44-35(27)51)48-17-19-57-20-18-48/h1-2,8,16,21-24,26,34H,3-7,9-15,17-20H2,(H,43,54)(H,45,53,56)
InChIKeyXLUXBVWVKMNPIK-UHFFFAOYSA-N
XLogP4.12
TPSA162.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.84
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[3-(difluoromethyl)-1-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167439878) is N-[3-(difluoromethyl)-1-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CCN(c2cc(C(=O)N3CCC(CCN4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCOCC8)nc67)c(C(F)F)n5)CC4)CC3)ccc2F)C(=O)N1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XLUXBVWVKMNPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F3N11O5/c39-28-2-1-25(21-30(28)50-15-9-32(53)45-38(50)56)37(55)49-13-4-24(5-14-49)3-10-47-11-6-26(7-12-47)52-23-29(33(46-52)34(40)41)43-36(54)27-22-42-51-16-8-31(44-35(27)51)48-17-19-57-20-18-48/h1-2,8,16,21-24,26,34H,3-7,9-15,17-20H2,(H,43,54)(H,45,53,56).
What are the key properties of N-[3-(difluoromethyl)-1-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 791.84 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167439878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).