1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-2-oxopyridine-3-carboxamide

C27H22F2N6O4 — CID 59362346

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-2-oxopyridine-3-carboxamide
SMILESCNC(=O)C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1ncc(-c2c[nH]c3ncccc23)o1
InChIInChI=1S/C27H22F2N6O4/c1-30-23(36)11-21(26-33-13-22(39-26)18-12-32-24-16(18)4-2-8-31-24)34-25(37)17-5-3-9-35(27(17)38)14-15-6-7-19(28)20(29)10-15/h2-10,12-13,21H,11,14H2,1H3,(H,30,36)(H,31,32)(H,34,37)/t21-/m1/s1
InChIKeyUUJMDBHOAFSTIF-OAQYLSRUSA-N
MW532.51 g/mol
LogP3.31
Rot. Bonds8

About 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-2-oxopyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362346) has the molecular formula C27H22F2N6O4 and a molecular weight of 532.51 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-2-oxopyridine-3-carboxamide
PubChem CID59362346
Molecular FormulaC27H22F2N6O4
Molecular Weight532.51 g/mol
Exact Mass532.17
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-2-oxopyridine-3-carboxamide
SMILESCNC(=O)C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1ncc(-c2c[nH]c3ncccc23)o1
InChIInChI=1S/C27H22F2N6O4/c1-30-23(36)11-21(26-33-13-22(39-26)18-12-32-24-16(18)4-2-8-31-24)34-25(37)17-5-3-9-35(27(17)38)14-15-6-7-19(28)20(29)10-15/h2-10,12-13,21H,11,14H2,1H3,(H,30,36)(H,31,32)(H,34,37)/t21-/m1/s1
InChIKeyUUJMDBHOAFSTIF-OAQYLSRUSA-N
XLogP3.31
TPSA134.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.51
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-2-oxopyridine-3-carboxamide (CID 59362346) is 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-2-oxopyridine-3-carboxamide is CNC(=O)C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1ncc(-c2c[nH]c3ncccc23)o1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-2-oxopyridine-3-carboxamide?
The InChIKey is UUJMDBHOAFSTIF-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H22F2N6O4/c1-30-23(36)11-21(26-33-13-22(39-26)18-12-32-24-16(18)4-2-8-31-24)34-25(37)17-5-3-9-35(27(17)38)14-15-6-7-19(28)20(29)10-15/h2-10,12-13,21H,11,14H2,1H3,(H,30,36)(H,31,32)(H,34,37)/t21-/m1/s1.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-2-oxopyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-2-oxopyridine-3-carboxamide has a molecular weight of 532.51 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).