N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H21F2N7O3 — CID 146598582

IUPACN-[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(-c2ccc(CO)cc2)nc1C(F)F)c1cnn2ccc(N3C[C@H]4CC3CO4)nc12
InChIInChI=1S/C23H21F2N7O3/c24-21(25)20-18(10-32(29-20)14-3-1-13(11-33)2-4-14)27-23(34)17-8-26-31-6-5-19(28-22(17)31)30-9-16-7-15(30)12-35-16/h1-6,8,10,15-16,21,33H,7,9,11-12H2,(H,27,34)/t15?,16-/m1/s1
InChIKeyNGDURUHUDMCUQK-OEMAIJDKSA-N
MW481.46 g/mol
LogP2.57
Rot. Bonds6

About N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146598582) has the molecular formula C23H21F2N7O3 and a molecular weight of 481.46 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146598582
Molecular FormulaC23H21F2N7O3
Molecular Weight481.46 g/mol
Exact Mass481.17
IUPAC NameN-[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(-c2ccc(CO)cc2)nc1C(F)F)c1cnn2ccc(N3C[C@H]4CC3CO4)nc12
InChIInChI=1S/C23H21F2N7O3/c24-21(25)20-18(10-32(29-20)14-3-1-13(11-33)2-4-14)27-23(34)17-8-26-31-6-5-19(28-22(17)31)30-9-16-7-15(30)12-35-16/h1-6,8,10,15-16,21,33H,7,9,11-12H2,(H,27,34)/t15?,16-/m1/s1
InChIKeyNGDURUHUDMCUQK-OEMAIJDKSA-N
XLogP2.57
TPSA109.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-(difluoromethyl)-1-iodopyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 174251477
4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid
CID 155251054
N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-methylpiperidin-4-ol
CID 176684961
N-[3-(difluoromethyl)-1-[4-[(2,4-dihydroxypiperidin-1-yl)methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 176684957
ethyl 4-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]benzoate
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CID 175626684
N-[1-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 167439877
N-[1-[4-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 156904496
N-[6-(difluoromethyl)-2-methylindazol-5-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane;propane
CID 166537072
N-[3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]phenyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166733932
tert-butyl 4-[3-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]prop-1-ynyl]piperidine-1-carboxylate
CID 171773701
N-[3-(difluoromethyl)-1-[4-[[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]methyl]phenyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 170379086

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146598582) is N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(-c2ccc(CO)cc2)nc1C(F)F)c1cnn2ccc(N3C[C@H]4CC3CO4)nc12.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is NGDURUHUDMCUQK-OEMAIJDKSA-N. The full InChI is InChI=1S/C23H21F2N7O3/c24-21(25)20-18(10-32(29-20)14-3-1-13(11-33)2-4-14)27-23(34)17-8-26-31-6-5-19(28-22(17)31)30-9-16-7-15(30)12-35-16/h1-6,8,10,15-16,21,33H,7,9,11-12H2,(H,27,34)/t15?,16-/m1/s1.
What are the key properties of N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 481.46 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146598582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).