N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide

C21H22F2N4O2 — CID 86848786

IUPACN-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
SMILESCC(C)c1noc2ncc(C(=O)NCC3CCN(c4ccc(F)c(F)c4)C3)cc12
InChIInChI=1S/C21H22F2N4O2/c1-12(2)19-16-7-14(10-25-21(16)29-26-19)20(28)24-9-13-5-6-27(11-13)15-3-4-17(22)18(23)8-15/h3-4,7-8,10,12-13H,5-6,9,11H2,1-2H3,(H,24,28)
InChIKeyVFKLRZNPFXLPJH-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.88
Rot. Bonds5

About N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide

N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide (PubChem CID 86848786) has the molecular formula C21H22F2N4O2 and a molecular weight of 400.43 g/mol. Its IUPAC name is N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
PubChem CID86848786
Molecular FormulaC21H22F2N4O2
Molecular Weight400.43 g/mol
Exact Mass400.17
IUPAC NameN-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
SMILESCC(C)c1noc2ncc(C(=O)NCC3CCN(c4ccc(F)c(F)c4)C3)cc12
InChIInChI=1S/C21H22F2N4O2/c1-12(2)19-16-7-14(10-25-21(16)29-26-19)20(28)24-9-13-5-6-27(11-13)15-3-4-17(22)18(23)8-15/h3-4,7-8,10,12-13H,5-6,9,11H2,1-2H3,(H,24,28)
InChIKeyVFKLRZNPFXLPJH-UHFFFAOYSA-N
XLogP3.88
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56562602
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 51126349
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-phenyl-1,2-oxazole-5-carboxamide
CID 95254448
tert-butyl N-[[4-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]furan-2-yl]methyl]carbamate
CID 99788541
2-(difluoromethyl)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3H-benzimidazole-5-carboxamide
CID 56513994
N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(methylamino)acetamide
CID 100647189
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide
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CID 95149337
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3R)-3-methoxybutan-2-yl]urea
CID 99858165
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N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide
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1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(3R)-1-methylpiperidin-3-yl]urea
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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide (CID 86848786) is N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide is CC(C)c1noc2ncc(C(=O)NCC3CCN(c4ccc(F)c(F)c4)C3)cc12.
What is the InChIKey of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide?
The InChIKey is VFKLRZNPFXLPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2/c1-12(2)19-16-7-14(10-25-21(16)29-26-19)20(28)24-9-13-5-6-27(11-13)15-3-4-17(22)18(23)8-15/h3-4,7-8,10,12-13H,5-6,9,11H2,1-2H3,(H,24,28).
What are the key properties of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide?
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide has a molecular weight of 400.43 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 86848786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).