N-[3-[5-(1,2-difluoroethyl)-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H21F4N7O3 — CID 135378796

IUPACN-[3-[5-(1,2-difluoroethyl)-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(C(F)CF)ccc2OC(F)F)n1
InChIInChI=1S/C23H21F4N7O3/c1-32(2)19(35)12-33-11-17(30-22(36)15-10-29-34-7-3-6-28-21(15)34)20(31-33)14-8-13(16(25)9-24)4-5-18(14)37-23(26)27/h3-8,10-11,16,23H,9,12H2,1-2H3,(H,30,36)
InChIKeyKMJJURJEOLSPNF-UHFFFAOYSA-N
MW519.46 g/mol
LogP3.51
Rot. Bonds9

About N-[3-[5-(1,2-difluoroethyl)-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-(1,2-difluoroethyl)-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135378796) has the molecular formula C23H21F4N7O3 and a molecular weight of 519.46 g/mol. Its IUPAC name is N-[3-[5-(1,2-difluoroethyl)-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-(1,2-difluoroethyl)-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135378796
Molecular FormulaC23H21F4N7O3
Molecular Weight519.46 g/mol
Exact Mass519.16
IUPAC NameN-[3-[5-(1,2-difluoroethyl)-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(C(F)CF)ccc2OC(F)F)n1
InChIInChI=1S/C23H21F4N7O3/c1-32(2)19(35)12-33-11-17(30-22(36)15-10-29-34-7-3-6-28-21(15)34)20(31-33)14-8-13(16(25)9-24)4-5-18(14)37-23(26)27/h3-8,10-11,16,23H,9,12H2,1-2H3,(H,30,36)
InChIKeyKMJJURJEOLSPNF-UHFFFAOYSA-N
XLogP3.51
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(1,2-difluoroethyl)-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-(1,2-difluoroethyl)-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135378796) is N-[3-[5-(1,2-difluoroethyl)-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[5-(1,2-difluoroethyl)-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-(1,2-difluoroethyl)-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(C(F)CF)ccc2OC(F)F)n1.
What is the InChIKey of N-[3-[5-(1,2-difluoroethyl)-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KMJJURJEOLSPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N7O3/c1-32(2)19(35)12-33-11-17(30-22(36)15-10-29-34-7-3-6-28-21(15)34)20(31-33)14-8-13(16(25)9-24)4-5-18(14)37-23(26)27/h3-8,10-11,16,23H,9,12H2,1-2H3,(H,30,36).
What are the key properties of N-[3-[5-(1,2-difluoroethyl)-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-(1,2-difluoroethyl)-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 519.46 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(1,2-difluoroethyl)-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135378796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).