N-[6-(difluoromethyl)-3-oxo-1,2-dihydroisoindol-5-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H18F2N6O3 — CID 170023573

IUPACN-[6-(difluoromethyl)-3-oxo-1,2-dihydroisoindol-5-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1NCc2cc(C(F)F)c(NC(=O)c3cnn4ccc(N5C[C@H]6C[C@@H]5CO6)nc34)cc21
InChIInChI=1S/C21H18F2N6O3/c22-18(23)14-3-10-6-24-20(30)13(10)5-16(14)26-21(31)15-7-25-29-2-1-17(27-19(15)29)28-8-12-4-11(28)9-32-12/h1-3,5,7,11-12,18H,4,6,8-9H2,(H,24,30)(H,26,31)/t11-,12-/m1/s1
InChIKeyUXSLGCWQGKROAA-VXGBXAGGSA-N
MW440.41 g/mol
LogP2.14
Rot. Bonds4

About N-[6-(difluoromethyl)-3-oxo-1,2-dihydroisoindol-5-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[6-(difluoromethyl)-3-oxo-1,2-dihydroisoindol-5-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 170023573) has the molecular formula C21H18F2N6O3 and a molecular weight of 440.41 g/mol. Its IUPAC name is N-[6-(difluoromethyl)-3-oxo-1,2-dihydroisoindol-5-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-(difluoromethyl)-3-oxo-1,2-dihydroisoindol-5-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID170023573
Molecular FormulaC21H18F2N6O3
Molecular Weight440.41 g/mol
Exact Mass440.14
IUPAC NameN-[6-(difluoromethyl)-3-oxo-1,2-dihydroisoindol-5-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1NCc2cc(C(F)F)c(NC(=O)c3cnn4ccc(N5C[C@H]6C[C@@H]5CO6)nc34)cc21
InChIInChI=1S/C21H18F2N6O3/c22-18(23)14-3-10-6-24-20(30)13(10)5-16(14)26-21(31)15-7-25-29-2-1-17(27-19(15)29)28-8-12-4-11(28)9-32-12/h1-3,5,7,11-12,18H,4,6,8-9H2,(H,24,30)(H,26,31)/t11-,12-/m1/s1
InChIKeyUXSLGCWQGKROAA-VXGBXAGGSA-N
XLogP2.14
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[6-(difluoromethyl)-3-oxo-1,2-dihydroisoindol-5-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

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-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
N-(2-tert-butyl-6-morpholin-4-yl-3-oxo-1H-isoindol-5-yl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 177072682
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
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-[1-cyclohexyl-3-(2-hydroxypropan-2-yl)pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 169120801
N-[1-[4-(1-acetylpiperidin-4-yl)oxycyclohexyl]-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 175626684
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
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
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
CID 146599460
tert-butyl 4-[5-[5-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1H-pyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 162470738

Frequently Asked Questions

What is the IUPAC name of N-[6-(difluoromethyl)-3-oxo-1,2-dihydroisoindol-5-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[6-(difluoromethyl)-3-oxo-1,2-dihydroisoindol-5-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 170023573) is N-[6-(difluoromethyl)-3-oxo-1,2-dihydroisoindol-5-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[6-(difluoromethyl)-3-oxo-1,2-dihydroisoindol-5-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[6-(difluoromethyl)-3-oxo-1,2-dihydroisoindol-5-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1NCc2cc(C(F)F)c(NC(=O)c3cnn4ccc(N5C[C@H]6C[C@@H]5CO6)nc34)cc21.
What is the InChIKey of N-[6-(difluoromethyl)-3-oxo-1,2-dihydroisoindol-5-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is UXSLGCWQGKROAA-VXGBXAGGSA-N. The full InChI is InChI=1S/C21H18F2N6O3/c22-18(23)14-3-10-6-24-20(30)13(10)5-16(14)26-21(31)15-7-25-29-2-1-17(27-19(15)29)28-8-12-4-11(28)9-32-12/h1-3,5,7,11-12,18H,4,6,8-9H2,(H,24,30)(H,26,31)/t11-,12-/m1/s1.
What are the key properties of N-[6-(difluoromethyl)-3-oxo-1,2-dihydroisoindol-5-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[6-(difluoromethyl)-3-oxo-1,2-dihydroisoindol-5-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 440.41 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(difluoromethyl)-3-oxo-1,2-dihydroisoindol-5-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 170023573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).