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

C27H26ClF5N8O3 — CID 118522439

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CC(F)(F)F)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C27H26ClF5N8O3/c1-38(15-27(31,32)33)17-5-9-39(10-6-17)22(42)14-40-13-20(36-25(43)19-12-35-41-8-2-7-34-24(19)41)23(37-40)18-11-16(28)3-4-21(18)44-26(29)30/h2-4,7-8,11-13,17,26H,5-6,9-10,14-15H2,1H3,(H,36,43)
InChIKeyRMTTWMLWPBZBGZ-UHFFFAOYSA-N
MW641.00 g/mol
LogP4.59
Rot. Bonds9

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl(2,2,2-trifluoroethyl)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(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522439) has the molecular formula C27H26ClF5N8O3 and a molecular weight of 641.00 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl(2,2,2-trifluoroethyl)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(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522439
Molecular FormulaC27H26ClF5N8O3
Molecular Weight641.00 g/mol
Exact Mass640.17
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CC(F)(F)F)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C27H26ClF5N8O3/c1-38(15-27(31,32)33)17-5-9-39(10-6-17)22(42)14-40-13-20(36-25(43)19-12-35-41-8-2-7-34-24(19)41)23(37-40)18-11-16(28)3-4-21(18)44-26(29)30/h2-4,7-8,11-13,17,26H,5-6,9-10,14-15H2,1H3,(H,36,43)
InChIKeyRMTTWMLWPBZBGZ-UHFFFAOYSA-N
XLogP4.59
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.00
LogP ≤ 54.59
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-[methyl(2,2,2-trifluoroethyl)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(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522439) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl(2,2,2-trifluoroethyl)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(2,2,2-trifluoroethyl)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(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CC(F)(F)F)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(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is RMTTWMLWPBZBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF5N8O3/c1-38(15-27(31,32)33)17-5-9-39(10-6-17)22(42)14-40-13-20(36-25(43)19-12-35-41-8-2-7-34-24(19)41)23(37-40)18-11-16(28)3-4-21(18)44-26(29)30/h2-4,7-8,11-13,17,26H,5-6,9-10,14-15H2,1H3,(H,36,43).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[methyl(2,2,2-trifluoroethyl)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(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 641.00 g/mol, XLogP of 4.59, 9 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-[methyl(2,2,2-trifluoroethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).