methyl (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]propanoate

C28H22F2N4O4S — CID 59362469

IUPACmethyl (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]propanoate
SMILESCOC(=O)C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1ccc(-c2c[nH]c3ncccc23)s1
InChIInChI=1S/C28H22F2N4O4S/c1-38-25(35)13-22(24-9-8-23(39-24)19-14-32-26-17(19)4-2-10-31-26)33-27(36)18-5-3-11-34(28(18)37)15-16-6-7-20(29)21(30)12-16/h2-12,14,22H,13,15H2,1H3,(H,31,32)(H,33,36)/t22-/m1/s1
InChIKeyKTISZXADSZFPLP-JOCHJYFZSA-N
MW548.57 g/mol
LogP4.81
Rot. Bonds8

About methyl (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]propanoate

methyl (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]propanoate (PubChem CID 59362469) has the molecular formula C28H22F2N4O4S and a molecular weight of 548.57 g/mol. Its IUPAC name is methyl (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]propanoate.

Molecular Properties

Compound Namemethyl (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]propanoate
PubChem CID59362469
Molecular FormulaC28H22F2N4O4S
Molecular Weight548.57 g/mol
Exact Mass548.13
IUPAC Namemethyl (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]propanoate
SMILESCOC(=O)C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1ccc(-c2c[nH]c3ncccc23)s1
InChIInChI=1S/C28H22F2N4O4S/c1-38-25(35)13-22(24-9-8-23(39-24)19-14-32-26-17(19)4-2-10-31-26)33-27(36)18-5-3-11-34(28(18)37)15-16-6-7-20(29)21(30)12-16/h2-12,14,22H,13,15H2,1H3,(H,31,32)(H,33,36)/t22-/m1/s1
InChIKeyKTISZXADSZFPLP-JOCHJYFZSA-N
XLogP4.81
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.57
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (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]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (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]propanoate?
The IUPAC name of methyl (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]propanoate (CID 59362469) is methyl (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]propanoate.
What is the SMILES notation for methyl (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]propanoate?
The canonical SMILES for methyl (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]propanoate is COC(=O)C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1ccc(-c2c[nH]c3ncccc23)s1.
What is the InChIKey of methyl (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]propanoate?
The InChIKey is KTISZXADSZFPLP-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H22F2N4O4S/c1-38-25(35)13-22(24-9-8-23(39-24)19-14-32-26-17(19)4-2-10-31-26)33-27(36)18-5-3-11-34(28(18)37)15-16-6-7-20(29)21(30)12-16/h2-12,14,22H,13,15H2,1H3,(H,31,32)(H,33,36)/t22-/m1/s1.
What are the key properties of methyl (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]propanoate?
methyl (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]propanoate has a molecular weight of 548.57 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (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]propanoate is sourced from PubChem (CID 59362469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).