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

C32H30Cl2F2N8O3 — CID 118522457

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(4-chlorophenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(Cc1ccc(Cl)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C32H30Cl2F2N8O3/c1-41(17-20-3-5-21(33)6-4-20)23-9-13-42(14-10-23)28(45)19-43-18-26(39-31(46)25-16-38-44-12-2-11-37-30(25)44)29(40-43)24-15-22(34)7-8-27(24)47-32(35)36/h2-8,11-12,15-16,18,23,32H,9-10,13-14,17,19H2,1H3,(H,39,46)
InChIKeyKJFWPVLURVKULI-UHFFFAOYSA-N
MW683.55 g/mol
LogP5.88
Rot. Bonds10

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(4-chlorophenyl)methyl-methylamino]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-[(4-chlorophenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522457) has the molecular formula C32H30Cl2F2N8O3 and a molecular weight of 683.55 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(4-chlorophenyl)methyl-methylamino]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-[(4-chlorophenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522457
Molecular FormulaC32H30Cl2F2N8O3
Molecular Weight683.55 g/mol
Exact Mass682.18
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(4-chlorophenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(Cc1ccc(Cl)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C32H30Cl2F2N8O3/c1-41(17-20-3-5-21(33)6-4-20)23-9-13-42(14-10-23)28(45)19-43-18-26(39-31(46)25-16-38-44-12-2-11-37-30(25)44)29(40-43)24-15-22(34)7-8-27(24)47-32(35)36/h2-8,11-12,15-16,18,23,32H,9-10,13-14,17,19H2,1H3,(H,39,46)
InChIKeyKJFWPVLURVKULI-UHFFFAOYSA-N
XLogP5.88
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.55
LogP ≤ 55.88
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-[(4-chlorophenyl)methyl-methylamino]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-[(4-chlorophenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522457) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(4-chlorophenyl)methyl-methylamino]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-[(4-chlorophenyl)methyl-methylamino]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-[(4-chlorophenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(Cc1ccc(Cl)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-[(4-chlorophenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KJFWPVLURVKULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2F2N8O3/c1-41(17-20-3-5-21(33)6-4-20)23-9-13-42(14-10-23)28(45)19-43-18-26(39-31(46)25-16-38-44-12-2-11-37-30(25)44)29(40-43)24-15-22(34)7-8-27(24)47-32(35)36/h2-8,11-12,15-16,18,23,32H,9-10,13-14,17,19H2,1H3,(H,39,46).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(4-chlorophenyl)methyl-methylamino]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-[(4-chlorophenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 683.55 g/mol, XLogP of 5.88, 10 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-[(4-chlorophenyl)methyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).