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

C27H21F2N5O3S — CID 59362585

IUPACN-[(1R)-3-amino-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-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)c1ccc(-c2c[nH]c3ncccc23)s1
InChIInChI=1S/C27H21F2N5O3S/c28-19-6-5-15(11-20(19)29)14-34-10-2-4-17(27(34)37)26(36)33-21(12-24(30)35)23-8-7-22(38-23)18-13-32-25-16(18)3-1-9-31-25/h1-11,13,21H,12,14H2,(H2,30,35)(H,31,32)(H,33,36)/t21-/m1/s1
InChIKeyDFXLFPLAAXPUBJ-OAQYLSRUSA-N
MW533.56 g/mol
LogP4.13
Rot. Bonds8

About N-[(1R)-3-amino-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-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)thiophen-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362585) has the molecular formula C27H21F2N5O3S and a molecular weight of 533.56 g/mol. Its IUPAC name is N-[(1R)-3-amino-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-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)thiophen-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
PubChem CID59362585
Molecular FormulaC27H21F2N5O3S
Molecular Weight533.56 g/mol
Exact Mass533.13
IUPAC NameN-[(1R)-3-amino-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-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)c1ccc(-c2c[nH]c3ncccc23)s1
InChIInChI=1S/C27H21F2N5O3S/c28-19-6-5-15(11-20(19)29)14-34-10-2-4-17(27(34)37)26(36)33-21(12-24(30)35)23-8-7-22(38-23)18-13-32-25-16(18)3-1-9-31-25/h1-11,13,21H,12,14H2,(H2,30,35)(H,31,32)(H,33,36)/t21-/m1/s1
InChIKeyDFXLFPLAAXPUBJ-OAQYLSRUSA-N
XLogP4.13
TPSA122.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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)thiophen-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)thiophen-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (CID 59362585) is N-[(1R)-3-amino-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-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)thiophen-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)thiophen-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)c1ccc(-c2c[nH]c3ncccc23)s1.
What is the InChIKey of N-[(1R)-3-amino-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is DFXLFPLAAXPUBJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H21F2N5O3S/c28-19-6-5-15(11-20(19)29)14-34-10-2-4-17(27(34)37)26(36)33-21(12-24(30)35)23-8-7-22(38-23)18-13-32-25-16(18)3-1-9-31-25/h1-11,13,21H,12,14H2,(H2,30,35)(H,31,32)(H,33,36)/t21-/m1/s1.
What are the key properties of N-[(1R)-3-amino-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-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)thiophen-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 533.56 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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)thiophen-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).