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

C33H39ClF2N8O3 — CID 118522350

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-cyclohexylethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CCC1CCCCC1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C33H39ClF2N8O3/c1-41(15-10-22-6-3-2-4-7-22)24-11-16-42(17-12-24)29(45)21-43-20-27(39-32(46)26-19-38-44-14-5-13-37-31(26)44)30(40-43)25-18-23(34)8-9-28(25)47-33(35)36/h5,8-9,13-14,18-20,22,24,33H,2-4,6-7,10-12,15-17,21H2,1H3,(H,39,46)
InChIKeyWDICMXDOXKHJSC-UHFFFAOYSA-N
MW669.18 g/mol
LogP5.99
Rot. Bonds11

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-cyclohexylethyl(methyl)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-[2-cyclohexylethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522350) has the molecular formula C33H39ClF2N8O3 and a molecular weight of 669.18 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-cyclohexylethyl(methyl)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-[2-cyclohexylethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522350
Molecular FormulaC33H39ClF2N8O3
Molecular Weight669.18 g/mol
Exact Mass668.28
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-cyclohexylethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CCC1CCCCC1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C33H39ClF2N8O3/c1-41(15-10-22-6-3-2-4-7-22)24-11-16-42(17-12-24)29(45)21-43-20-27(39-32(46)26-19-38-44-14-5-13-37-31(26)44)30(40-43)25-18-23(34)8-9-28(25)47-33(35)36/h5,8-9,13-14,18-20,22,24,33H,2-4,6-7,10-12,15-17,21H2,1H3,(H,39,46)
InChIKeyWDICMXDOXKHJSC-UHFFFAOYSA-N
XLogP5.99
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.18
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-cyclohexylethyl(methyl)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-[2-cyclohexylethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522350) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-cyclohexylethyl(methyl)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-[2-cyclohexylethyl(methyl)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-[2-cyclohexylethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CCC1CCCCC1)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-cyclohexylethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WDICMXDOXKHJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClF2N8O3/c1-41(15-10-22-6-3-2-4-7-22)24-11-16-42(17-12-24)29(45)21-43-20-27(39-32(46)26-19-38-44-14-5-13-37-31(26)44)30(40-43)25-18-23(34)8-9-28(25)47-33(35)36/h5,8-9,13-14,18-20,22,24,33H,2-4,6-7,10-12,15-17,21H2,1H3,(H,39,46).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-cyclohexylethyl(methyl)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-[2-cyclohexylethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 669.18 g/mol, XLogP of 5.99, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-cyclohexylethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).