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

C28H23F2N5O3S — CID 59362837

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-2-oxopyridine-3-carboxamide
SMILESCNC(=O)C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1ccc(-c2c[nH]c3ncccc23)s1
InChIInChI=1S/C28H23F2N5O3S/c1-31-25(36)13-22(24-9-8-23(39-24)19-14-33-26-17(19)4-2-10-32-26)34-27(37)18-5-3-11-35(28(18)38)15-16-6-7-20(29)21(30)12-16/h2-12,14,22H,13,15H2,1H3,(H,31,36)(H,32,33)(H,34,37)/t22-/m1/s1
InChIKeyJLYISBMQURLGJB-JOCHJYFZSA-N
MW547.59 g/mol
LogP4.39
Rot. Bonds8

About 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-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)thiophen-2-yl]propyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362837) has the molecular formula C28H23F2N5O3S and a molecular weight of 547.59 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)thiophen-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)thiophen-2-yl]propyl]-2-oxopyridine-3-carboxamide
PubChem CID59362837
Molecular FormulaC28H23F2N5O3S
Molecular Weight547.59 g/mol
Exact Mass547.15
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propyl]-2-oxopyridine-3-carboxamide
SMILESCNC(=O)C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1ccc(-c2c[nH]c3ncccc23)s1
InChIInChI=1S/C28H23F2N5O3S/c1-31-25(36)13-22(24-9-8-23(39-24)19-14-33-26-17(19)4-2-10-32-26)34-27(37)18-5-3-11-35(28(18)38)15-16-6-7-20(29)21(30)12-16/h2-12,14,22H,13,15H2,1H3,(H,31,36)(H,32,33)(H,34,37)/t22-/m1/s1
InChIKeyJLYISBMQURLGJB-JOCHJYFZSA-N
XLogP4.39
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.59
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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)thiophen-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)thiophen-2-yl]propyl]-2-oxopyridine-3-carboxamide (CID 59362837) is 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-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)thiophen-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)thiophen-2-yl]propyl]-2-oxopyridine-3-carboxamide is CNC(=O)C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1ccc(-c2c[nH]c3ncccc23)s1.
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)thiophen-2-yl]propyl]-2-oxopyridine-3-carboxamide?
The InChIKey is JLYISBMQURLGJB-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H23F2N5O3S/c1-31-25(36)13-22(24-9-8-23(39-24)19-14-33-26-17(19)4-2-10-32-26)34-27(37)18-5-3-11-35(28(18)38)15-16-6-7-20(29)21(30)12-16/h2-12,14,22H,13,15H2,1H3,(H,31,36)(H,32,33)(H,34,37)/t22-/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)thiophen-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)thiophen-2-yl]propyl]-2-oxopyridine-3-carboxamide has a molecular weight of 547.59 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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)thiophen-2-yl]propyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).