N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,3-oxazole-5-carboxamide

C20H18F2N8O2 — CID 130344233

IUPACN-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,3-oxazole-5-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2nc(-n3ncc4ncc(F)cc43)ncc2F)C1)c1cnco1
InChIInChI=1S/C20H18F2N8O2/c21-11-4-16-15(24-6-11)8-26-30(16)20-25-7-14(22)18(29-20)27-12-2-1-3-13(5-12)28-19(31)17-9-23-10-32-17/h4,6-10,12-13H,1-3,5H2,(H,28,31)(H,25,27,29)/t12-,13+/m0/s1
InChIKeyAKFLGEDCXUHOOX-QWHCGFSZSA-N
MW440.41 g/mol
LogP2.63
Rot. Bonds5

About N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,3-oxazole-5-carboxamide

N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,3-oxazole-5-carboxamide (PubChem CID 130344233) has the molecular formula C20H18F2N8O2 and a molecular weight of 440.41 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,3-oxazole-5-carboxamide
PubChem CID130344233
Molecular FormulaC20H18F2N8O2
Molecular Weight440.41 g/mol
Exact Mass440.15
IUPAC NameN-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,3-oxazole-5-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2nc(-n3ncc4ncc(F)cc43)ncc2F)C1)c1cnco1
InChIInChI=1S/C20H18F2N8O2/c21-11-4-16-15(24-6-11)8-26-30(16)20-25-7-14(22)18(29-20)27-12-2-1-3-13(5-12)28-19(31)17-9-23-10-32-17/h4,6-10,12-13H,1-3,5H2,(H,28,31)(H,25,27,29)/t12-,13+/m0/s1
InChIKeyAKFLGEDCXUHOOX-QWHCGFSZSA-N
XLogP2.63
TPSA123.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,3-oxazole-5-carboxamide with MolForge

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Related Compounds

2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide
CID 129076221
2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-5-carboxamide
CID 129076223
US10336761, Example 195
CID 135262318
6-((trans-4-aminocyclohexyl)amino)-N-(3-fluoro-4-pyridinyl)-8-((1-(2-hydroxyethyl)-1H-pyrazol-3-yl)amino)imidazo[1,2-b]pyridazine-3-carboxamide
CID 68762733
8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-[(2-methoxyacetyl)amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
CID 68783149
N-[1-ethylidene-2-[1-[5-methyl-6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]ethyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-oxazole-5-carboxamide
CID 89880281
N-[4-fluoro-3-(6-pyrazin-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 118162618
N-[4-fluoro-3-[6-(5-methylpyrazin-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 118162661
N-[4-fluoro-3-(6-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2-methyl-1,3-oxazole-5-carboxamide
CID 118162693
N-methyl-N-[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxo-pyrrolidin-3-yl]oxazole-5-carboxamide
CID 121484580
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-3-(methylideneamino)oxyprop-2-enyl]pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide
CID 129169768
N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1H-imidazole-5-carboxamide
CID 130344355

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,3-oxazole-5-carboxamide (CID 130344233) is N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,3-oxazole-5-carboxamide is O=C(N[C@@H]1CCC[C@H](Nc2nc(-n3ncc4ncc(F)cc43)ncc2F)C1)c1cnco1.
What is the InChIKey of N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,3-oxazole-5-carboxamide?
The InChIKey is AKFLGEDCXUHOOX-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H18F2N8O2/c21-11-4-16-15(24-6-11)8-26-30(16)20-25-7-14(22)18(29-20)27-12-2-1-3-13(5-12)28-19(31)17-9-23-10-32-17/h4,6-10,12-13H,1-3,5H2,(H,28,31)(H,25,27,29)/t12-,13+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,3-oxazole-5-carboxamide?
N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,3-oxazole-5-carboxamide has a molecular weight of 440.41 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 130344233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).