2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]acetic acid

C26H18F2N4O4S — CID 24861063

IUPAC2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]acetic acid
SMILESO=C(NC(C(=O)O)c1ccc(-c2c[nH]c3ncccc23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C26H18F2N4O4S/c27-18-6-5-14(11-19(18)28)13-32-10-2-4-16(25(32)34)24(33)31-22(26(35)36)21-8-7-20(37-21)17-12-30-23-15(17)3-1-9-29-23/h1-12,22H,13H2,(H,29,30)(H,31,33)(H,35,36)
InChIKeyMILUSSJWSFFRMI-UHFFFAOYSA-N
MW520.52 g/mol
LogP4.34
Rot. Bonds7

About 2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]acetic acid

2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]acetic acid (PubChem CID 24861063) has the molecular formula C26H18F2N4O4S and a molecular weight of 520.52 g/mol. Its IUPAC name is 2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]acetic acid
PubChem CID24861063
Molecular FormulaC26H18F2N4O4S
Molecular Weight520.52 g/mol
Exact Mass520.10
IUPAC Name2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]acetic acid
SMILESO=C(NC(C(=O)O)c1ccc(-c2c[nH]c3ncccc23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C26H18F2N4O4S/c27-18-6-5-14(11-19(18)28)13-32-10-2-4-16(25(32)34)24(33)31-22(26(35)36)21-8-7-20(37-21)17-12-30-23-15(17)3-1-9-29-23/h1-12,22H,13H2,(H,29,30)(H,31,33)(H,35,36)
InChIKeyMILUSSJWSFFRMI-UHFFFAOYSA-N
XLogP4.34
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]acetic acid?
The IUPAC name of 2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]acetic acid (CID 24861063) is 2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]acetic acid is O=C(NC(C(=O)O)c1ccc(-c2c[nH]c3ncccc23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]acetic acid?
The InChIKey is MILUSSJWSFFRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N4O4S/c27-18-6-5-14(11-19(18)28)13-32-10-2-4-16(25(32)34)24(33)31-22(26(35)36)21-8-7-20(37-21)17-12-30-23-15(17)3-1-9-29-23/h1-12,22H,13H2,(H,29,30)(H,31,33)(H,35,36).
What are the key properties of 2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]acetic acid?
2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]acetic acid has a molecular weight of 520.52 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]acetic acid is sourced from PubChem (CID 24861063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).