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

C26H19F2N5O3S — CID 59362808

IUPACN-[2-amino-2-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
SMILESNC(=O)C(NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1ccc(-c2c[nH]c3ncccc23)s1
InChIInChI=1S/C26H19F2N5O3S/c27-18-6-5-14(11-19(18)28)13-33-10-2-4-16(26(33)36)25(35)32-22(23(29)34)21-8-7-20(37-21)17-12-31-24-15(17)3-1-9-30-24/h1-12,22H,13H2,(H2,29,34)(H,30,31)(H,32,35)
InChIKeyXTCGTJYVENMINN-UHFFFAOYSA-N
MW519.53 g/mol
LogP3.74
Rot. Bonds7

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

N-[2-amino-2-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362808) has the molecular formula C26H19F2N5O3S and a molecular weight of 519.53 g/mol. Its IUPAC name is N-[2-amino-2-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-amino-2-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
PubChem CID59362808
Molecular FormulaC26H19F2N5O3S
Molecular Weight519.53 g/mol
Exact Mass519.12
IUPAC NameN-[2-amino-2-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
SMILESNC(=O)C(NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1ccc(-c2c[nH]c3ncccc23)s1
InChIInChI=1S/C26H19F2N5O3S/c27-18-6-5-14(11-19(18)28)13-33-10-2-4-16(26(33)36)25(35)32-22(23(29)34)21-8-7-20(37-21)17-12-31-24-15(17)3-1-9-30-24/h1-12,22H,13H2,(H2,29,34)(H,30,31)(H,32,35)
InChIKeyXTCGTJYVENMINN-UHFFFAOYSA-N
XLogP3.74
TPSA122.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[2-amino-2-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (CID 59362808) is N-[2-amino-2-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[2-amino-2-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[2-amino-2-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is NC(=O)C(NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1ccc(-c2c[nH]c3ncccc23)s1.
What is the InChIKey of N-[2-amino-2-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is XTCGTJYVENMINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5O3S/c27-18-6-5-14(11-19(18)28)13-33-10-2-4-16(26(33)36)25(35)32-22(23(29)34)21-8-7-20(37-21)17-12-31-24-15(17)3-1-9-30-24/h1-12,22H,13H2,(H2,29,34)(H,30,31)(H,32,35).
What are the key properties of N-[2-amino-2-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
N-[2-amino-2-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 519.53 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-2-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).