N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl(2-pyridin-2-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C32H32ClF2N9O3 — CID 118522879

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl(2-pyridin-2-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CCc1ccccn1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C32H32ClF2N9O3/c1-41(14-8-22-5-2-3-11-36-22)23-9-15-42(16-10-23)28(45)20-43-19-26(39-31(46)25-18-38-44-13-4-12-37-30(25)44)29(40-43)24-17-21(33)6-7-27(24)47-32(34)35/h2-7,11-13,17-19,23,32H,8-10,14-16,20H2,1H3,(H,39,46)
InChIKeyKOMMAAXFMRJLMI-UHFFFAOYSA-N
MW664.12 g/mol
LogP4.66
Rot. Bonds11

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl(2-pyridin-2-ylethyl)amino]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-[methyl(2-pyridin-2-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522879) has the molecular formula C32H32ClF2N9O3 and a molecular weight of 664.12 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl(2-pyridin-2-ylethyl)amino]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-[methyl(2-pyridin-2-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522879
Molecular FormulaC32H32ClF2N9O3
Molecular Weight664.12 g/mol
Exact Mass663.23
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl(2-pyridin-2-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CCc1ccccn1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C32H32ClF2N9O3/c1-41(14-8-22-5-2-3-11-36-22)23-9-15-42(16-10-23)28(45)20-43-19-26(39-31(46)25-18-38-44-13-4-12-37-30(25)44)29(40-43)24-17-21(33)6-7-27(24)47-32(34)35/h2-7,11-13,17-19,23,32H,8-10,14-16,20H2,1H3,(H,39,46)
InChIKeyKOMMAAXFMRJLMI-UHFFFAOYSA-N
XLogP4.66
TPSA122.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.12
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl(2-pyridin-2-ylethyl)amino]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-[methyl(2-pyridin-2-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522879) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl(2-pyridin-2-ylethyl)amino]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-[methyl(2-pyridin-2-ylethyl)amino]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-[methyl(2-pyridin-2-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CCc1ccccn1)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-[methyl(2-pyridin-2-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KOMMAAXFMRJLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClF2N9O3/c1-41(14-8-22-5-2-3-11-36-22)23-9-15-42(16-10-23)28(45)20-43-19-26(39-31(46)25-18-38-44-13-4-12-37-30(25)44)29(40-43)24-17-21(33)6-7-27(24)47-32(34)35/h2-7,11-13,17-19,23,32H,8-10,14-16,20H2,1H3,(H,39,46).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl(2-pyridin-2-ylethyl)amino]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-[methyl(2-pyridin-2-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 664.12 g/mol, XLogP of 4.66, 11 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-[methyl(2-pyridin-2-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).