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

C27H20F2N4O4S — CID 59362416

IUPAC(3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1ccc(-c2c[nH]c3ncccc23)s1
InChIInChI=1S/C27H20F2N4O4S/c28-19-6-5-15(11-20(19)29)14-33-10-2-4-17(27(33)37)26(36)32-21(12-24(34)35)23-8-7-22(38-23)18-13-31-25-16(18)3-1-9-30-25/h1-11,13,21H,12,14H2,(H,30,31)(H,32,36)(H,34,35)/t21-/m1/s1
InChIKeyZSQFLVHKLGPWCC-OAQYLSRUSA-N
MW534.54 g/mol
LogP4.73
Rot. Bonds8

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

(3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoic acid (PubChem CID 59362416) has the molecular formula C27H20F2N4O4S and a molecular weight of 534.54 g/mol. Its IUPAC name is (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoic acid
PubChem CID59362416
Molecular FormulaC27H20F2N4O4S
Molecular Weight534.54 g/mol
Exact Mass534.12
IUPAC Name(3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1ccc(-c2c[nH]c3ncccc23)s1
InChIInChI=1S/C27H20F2N4O4S/c28-19-6-5-15(11-20(19)29)14-33-10-2-4-17(27(33)37)26(36)32-21(12-24(34)35)23-8-7-22(38-23)18-13-31-25-16(18)3-1-9-30-25/h1-11,13,21H,12,14H2,(H,30,31)(H,32,36)(H,34,35)/t21-/m1/s1
InChIKeyZSQFLVHKLGPWCC-OAQYLSRUSA-N
XLogP4.73
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.54
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoic acid?
The IUPAC name of (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoic acid (CID 59362416) is (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoic acid.
What is the SMILES notation for (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoic acid?
The canonical SMILES for (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoic acid is O=C(O)C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1ccc(-c2c[nH]c3ncccc23)s1.
What is the InChIKey of (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoic acid?
The InChIKey is ZSQFLVHKLGPWCC-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H20F2N4O4S/c28-19-6-5-15(11-20(19)29)14-33-10-2-4-17(27(33)37)26(36)32-21(12-24(34)35)23-8-7-22(38-23)18-13-31-25-16(18)3-1-9-30-25/h1-11,13,21H,12,14H2,(H,30,31)(H,32,36)(H,34,35)/t21-/m1/s1.
What are the key properties of (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoic acid?
(3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoic acid has a molecular weight of 534.54 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoic acid is sourced from PubChem (CID 59362416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).