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

C26H20F2N6O4 — CID 24861177

IUPACN-[(1R)-3-amino-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
SMILESNC(=O)C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1ncc(-c2c[nH]c3ncccc23)o1
InChIInChI=1S/C26H20F2N6O4/c27-18-6-5-14(9-19(18)28)13-34-8-2-4-16(26(34)37)24(36)33-20(10-22(29)35)25-32-12-21(38-25)17-11-31-23-15(17)3-1-7-30-23/h1-9,11-12,20H,10,13H2,(H2,29,35)(H,30,31)(H,33,36)/t20-/m1/s1
InChIKeyJHKXOYCDFUWJQE-HXUWFJFHSA-N
MW518.48 g/mol
LogP3.05
Rot. Bonds8

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

N-[(1R)-3-amino-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 24861177) has the molecular formula C26H20F2N6O4 and a molecular weight of 518.48 g/mol. Its IUPAC name is N-[(1R)-3-amino-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-3-amino-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
PubChem CID24861177
Molecular FormulaC26H20F2N6O4
Molecular Weight518.48 g/mol
Exact Mass518.15
IUPAC NameN-[(1R)-3-amino-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
SMILESNC(=O)C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1ncc(-c2c[nH]c3ncccc23)o1
InChIInChI=1S/C26H20F2N6O4/c27-18-6-5-14(9-19(18)28)13-34-8-2-4-16(26(34)37)24(36)33-20(10-22(29)35)25-32-12-21(38-25)17-11-31-23-15(17)3-1-7-30-23/h1-9,11-12,20H,10,13H2,(H2,29,35)(H,30,31)(H,33,36)/t20-/m1/s1
InChIKeyJHKXOYCDFUWJQE-HXUWFJFHSA-N
XLogP3.05
TPSA148.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.48
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-amino-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[(1R)-3-amino-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (CID 24861177) is N-[(1R)-3-amino-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[(1R)-3-amino-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[(1R)-3-amino-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is NC(=O)C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1ncc(-c2c[nH]c3ncccc23)o1.
What is the InChIKey of N-[(1R)-3-amino-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is JHKXOYCDFUWJQE-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H20F2N6O4/c27-18-6-5-14(9-19(18)28)13-34-8-2-4-16(26(34)37)24(36)33-20(10-22(29)35)25-32-12-21(38-25)17-11-31-23-15(17)3-1-7-30-23/h1-9,11-12,20H,10,13H2,(H2,29,35)(H,30,31)(H,33,36)/t20-/m1/s1.
What are the key properties of N-[(1R)-3-amino-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
N-[(1R)-3-amino-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 518.48 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-amino-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 24861177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).