N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C36H37ClF2N8O4 — CID 118522622

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522622) has the molecular formula C36H37ClF2N8O4 and a molecular weight of 719.19 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522622
• Molecular Formula: C36H37ClF2N8O4
• Molecular Weight: 719.19 g/mol
• Exact Mass: 718.26
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C=CCN(CCOc1ccc(C)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
• InChI: InChI=1S/C36H37ClF2N8O4/c1-3-14-44(18-19-50-27-8-5-24(2)6-9-27)26-11-16-45(17-12-26)32(48)23-46-22-30(42-35(49)29-21-41-47-15-4-13-40-34(29)47)33(43-46)28-20-25(37)7-10-31(28)51-36(38)39/h3-10,13,15,20-22,26,36H,1,11-12,14,16-19,23H2,2H3,(H,42,49)
• InChIKey: SWGINPZWBGNVCV-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 119.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.19
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522622) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CCN(CCOc1ccc(C)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.

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

The InChIKey is SWGINPZWBGNVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClF2N8O4/c1-3-14-44(18-19-50-27-8-5-24(2)6-9-27)26-11-16-45(17-12-26)32(48)23-46-22-30(42-35(49)29-21-41-47-15-4-13-40-34(29)47)33(43-46)28-20-25(37)7-10-31(28)51-36(38)39/h3-10,13,15,20-22,26,36H,1,11-12,14,16-19,23H2,2H3,(H,42,49).

What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 719.19 g/mol, XLogP of 5.97, 14 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-[2-[4-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).