[2-fluoro-4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)phenyl]methyl 3-tert-butylpyrrolidine-1-carboxylate

C22H25FN4O3 — CID 134265167

IUPAC[2-fluoro-4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)phenyl]methyl 3-tert-butylpyrrolidine-1-carboxylate
SMILESCC(C)(C)C1CCN(C(=O)OCc2ccc(-c3ccnc4[nH]c(=O)[nH]c34)cc2F)C1
InChIInChI=1S/C22H25FN4O3/c1-22(2,3)15-7-9-27(11-15)21(29)30-12-14-5-4-13(10-17(14)23)16-6-8-24-19-18(16)25-20(28)26-19/h4-6,8,10,15H,7,9,11-12H2,1-3H3,(H2,24,25,26,28)
InChIKeyQUPTWHMFRSORPB-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.06
Rot. Bonds3

About [2-fluoro-4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)phenyl]methyl 3-tert-butylpyrrolidine-1-carboxylate

[2-fluoro-4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)phenyl]methyl 3-tert-butylpyrrolidine-1-carboxylate (PubChem CID 134265167) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is [2-fluoro-4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)phenyl]methyl 3-tert-butylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[2-fluoro-4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)phenyl]methyl 3-tert-butylpyrrolidine-1-carboxylate
PubChem CID134265167
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name[2-fluoro-4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)phenyl]methyl 3-tert-butylpyrrolidine-1-carboxylate
SMILESCC(C)(C)C1CCN(C(=O)OCc2ccc(-c3ccnc4[nH]c(=O)[nH]c34)cc2F)C1
InChIInChI=1S/C22H25FN4O3/c1-22(2,3)15-7-9-27(11-15)21(29)30-12-14-5-4-13(10-17(14)23)16-6-8-24-19-18(16)25-20(28)26-19/h4-6,8,10,15H,7,9,11-12H2,1-3H3,(H2,24,25,26,28)
InChIKeyQUPTWHMFRSORPB-UHFFFAOYSA-N
XLogP4.06
TPSA91.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 159569315
7-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one
CID 134263451
3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide
CID 135204882
5-tert-butyl-N-[[2-fluoro-4-[3-(1-prop-2-enoylpyrrolidin-3-yl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 135204258
3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;2-cyclopropyl-4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)benzamide
CID 134263509
2-tert-butyl-N-[[4-[3-[[1-(dimethylcarbamoyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-1,3-oxazole-4-carboxamide
CID 135204626
1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one
CID 159444909
5-tert-butyl-N-[[4-[2-[1-(dimethylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-2,5-dihydro-1,2,4-oxadiazole-3-carboxamide
CID 166864785
5-tert-butyl-N-[[2-fluoro-4-[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 135205283
4-tert-butyl-N-[[2-fluoro-4-[2-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide
CID 166864836
5-tert-butyl-N-[[2-fluoro-4-[2-(2-oxopiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 121249700
5-tert-butyl-N-[[2-fluoro-4-[3-[[(1R,2R)-2-(prop-2-enoylamino)cyclohexyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 135204761

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)phenyl]methyl 3-tert-butylpyrrolidine-1-carboxylate?
The IUPAC name of [2-fluoro-4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)phenyl]methyl 3-tert-butylpyrrolidine-1-carboxylate (CID 134265167) is [2-fluoro-4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)phenyl]methyl 3-tert-butylpyrrolidine-1-carboxylate.
What is the SMILES notation for [2-fluoro-4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)phenyl]methyl 3-tert-butylpyrrolidine-1-carboxylate?
The canonical SMILES for [2-fluoro-4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)phenyl]methyl 3-tert-butylpyrrolidine-1-carboxylate is CC(C)(C)C1CCN(C(=O)OCc2ccc(-c3ccnc4[nH]c(=O)[nH]c34)cc2F)C1.
What is the InChIKey of [2-fluoro-4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)phenyl]methyl 3-tert-butylpyrrolidine-1-carboxylate?
The InChIKey is QUPTWHMFRSORPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-22(2,3)15-7-9-27(11-15)21(29)30-12-14-5-4-13(10-17(14)23)16-6-8-24-19-18(16)25-20(28)26-19/h4-6,8,10,15H,7,9,11-12H2,1-3H3,(H2,24,25,26,28).
What are the key properties of [2-fluoro-4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)phenyl]methyl 3-tert-butylpyrrolidine-1-carboxylate?
[2-fluoro-4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)phenyl]methyl 3-tert-butylpyrrolidine-1-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)phenyl]methyl 3-tert-butylpyrrolidine-1-carboxylate is sourced from PubChem (CID 134265167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).