N-[3-(difluoromethyl)-1-[1-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoyl]piperazin-1-yl]butanoyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C40H46F3N11O6 — CID 167440018

IUPACN-[3-(difluoromethyl)-1-[1-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoyl]piperazin-1-yl]butanoyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CCC(c2cc(C(=O)N3CCN(CCCC(=O)N4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCOCC8)nc67)c(C(F)F)n5)CC4)CC3)ccc2F)C(=O)N1
InChIInChI=1S/C40H46F3N11O6/c41-30-5-3-25(22-28(30)27-4-6-33(55)47-38(27)57)40(59)52-16-14-49(15-17-52)10-1-2-34(56)51-11-7-26(8-12-51)54-24-31(35(48-54)36(42)43)45-39(58)29-23-44-53-13-9-32(46-37(29)53)50-18-20-60-21-19-50/h3,5,9,13,22-24,26-27,36H,1-2,4,6-8,10-12,14-21H2,(H,45,58)(H,47,55,57)
InChIKeyYMSSLTSRSSNEAU-UHFFFAOYSA-N
MW833.87 g/mol
LogP3.01
Rot. Bonds11

About N-[3-(difluoromethyl)-1-[1-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoyl]piperazin-1-yl]butanoyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[1-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoyl]piperazin-1-yl]butanoyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167440018) has the molecular formula C40H46F3N11O6 and a molecular weight of 833.87 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[1-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoyl]piperazin-1-yl]butanoyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[1-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoyl]piperazin-1-yl]butanoyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID167440018
Molecular FormulaC40H46F3N11O6
Molecular Weight833.87 g/mol
Exact Mass833.36
IUPAC NameN-[3-(difluoromethyl)-1-[1-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoyl]piperazin-1-yl]butanoyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CCC(c2cc(C(=O)N3CCN(CCCC(=O)N4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCOCC8)nc67)c(C(F)F)n5)CC4)CC3)ccc2F)C(=O)N1
InChIInChI=1S/C40H46F3N11O6/c41-30-5-3-25(22-28(30)27-4-6-33(55)47-38(27)57)40(59)52-16-14-49(15-17-52)10-1-2-34(56)51-11-7-26(8-12-51)54-24-31(35(48-54)36(42)43)45-39(58)29-23-44-53-13-9-32(46-37(29)53)50-18-20-60-21-19-50/h3,5,9,13,22-24,26-27,36H,1-2,4,6-8,10-12,14-21H2,(H,45,58)(H,47,55,57)
InChIKeyYMSSLTSRSSNEAU-UHFFFAOYSA-N
XLogP3.01
TPSA179.61 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.87
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[3-(difluoromethyl)-1-[1-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoyl]piperazin-1-yl]butanoyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[1-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoyl]piperazin-1-yl]butanoyl]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-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoyl]piperazin-1-yl]butanoyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167440018) is N-[3-(difluoromethyl)-1-[1-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoyl]piperazin-1-yl]butanoyl]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-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoyl]piperazin-1-yl]butanoyl]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-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoyl]piperazin-1-yl]butanoyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CCC(c2cc(C(=O)N3CCN(CCCC(=O)N4CCC(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-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoyl]piperazin-1-yl]butanoyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YMSSLTSRSSNEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46F3N11O6/c41-30-5-3-25(22-28(30)27-4-6-33(55)47-38(27)57)40(59)52-16-14-49(15-17-52)10-1-2-34(56)51-11-7-26(8-12-51)54-24-31(35(48-54)36(42)43)45-39(58)29-23-44-53-13-9-32(46-37(29)53)50-18-20-60-21-19-50/h3,5,9,13,22-24,26-27,36H,1-2,4,6-8,10-12,14-21H2,(H,45,58)(H,47,55,57).
What are the key properties of N-[3-(difluoromethyl)-1-[1-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoyl]piperazin-1-yl]butanoyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-[1-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoyl]piperazin-1-yl]butanoyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 833.87 g/mol, XLogP of 3.01, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[1-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-4-fluorobenzoyl]piperazin-1-yl]butanoyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167440018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).