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

C36H37ClF2N8O4 — CID 118522620

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[1-(4-methylphenoxy)pent-4-en-2-ylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CCC(COc1ccc(C)cc1)NC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C36H37ClF2N8O4/c1-3-5-26(22-50-27-9-6-23(2)7-10-27)42-25-12-16-45(17-13-25)32(48)21-46-20-30(43-35(49)29-19-41-47-15-4-14-40-34(29)47)33(44-46)28-18-24(37)8-11-31(28)51-36(38)39/h3-4,6-11,14-15,18-20,25-26,36,42H,1,5,12-13,16-17,21-22H2,2H3,(H,43,49)
InChIKeyAPOIIZYKDJEEQZ-UHFFFAOYSA-N
MW719.19 g/mol
LogP6.01
Rot. Bonds14

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[1-(4-methylphenoxy)pent-4-en-2-ylamino]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-[1-(4-methylphenoxy)pent-4-en-2-ylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522620) 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-[1-(4-methylphenoxy)pent-4-en-2-ylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[1-(4-methylphenoxy)pent-4-en-2-ylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522620
Molecular FormulaC36H37ClF2N8O4
Molecular Weight719.19 g/mol
Exact Mass718.26
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[1-(4-methylphenoxy)pent-4-en-2-ylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CCC(COc1ccc(C)cc1)NC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C36H37ClF2N8O4/c1-3-5-26(22-50-27-9-6-23(2)7-10-27)42-25-12-16-45(17-13-25)32(48)21-46-20-30(43-35(49)29-19-41-47-15-4-14-40-34(29)47)33(44-46)28-18-24(37)8-11-31(28)51-36(38)39/h3-4,6-11,14-15,18-20,25-26,36,42H,1,5,12-13,16-17,21-22H2,2H3,(H,43,49)
InChIKeyAPOIIZYKDJEEQZ-UHFFFAOYSA-N
XLogP6.01
TPSA127.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.19
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[1-(4-methylphenoxy)pent-4-en-2-ylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[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-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[1-(4-methylphenoxy)pent-4-en-2-ylamino]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-[1-(4-methylphenoxy)pent-4-en-2-ylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522620) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[1-(4-methylphenoxy)pent-4-en-2-ylamino]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-[1-(4-methylphenoxy)pent-4-en-2-ylamino]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-[1-(4-methylphenoxy)pent-4-en-2-ylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CCC(COc1ccc(C)cc1)NC1CCN(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-[1-(4-methylphenoxy)pent-4-en-2-ylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is APOIIZYKDJEEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClF2N8O4/c1-3-5-26(22-50-27-9-6-23(2)7-10-27)42-25-12-16-45(17-13-25)32(48)21-46-20-30(43-35(49)29-19-41-47-15-4-14-40-34(29)47)33(44-46)28-18-24(37)8-11-31(28)51-36(38)39/h3-4,6-11,14-15,18-20,25-26,36,42H,1,5,12-13,16-17,21-22H2,2H3,(H,43,49).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[1-(4-methylphenoxy)pent-4-en-2-ylamino]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-[1-(4-methylphenoxy)pent-4-en-2-ylamino]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 6.01, 14 rotatable bonds, 2 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-[1-(4-methylphenoxy)pent-4-en-2-ylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).