methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate

C28H21F2N5O4 — CID 59362359

IUPACmethyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2c[nH]c3ncccc23)cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1
InChIInChI=1S/C28H21F2N5O4/c1-39-28(38)24-12-17(21-14-32-25-19(21)4-2-8-31-25)11-18(34-24)13-33-26(36)20-5-3-9-35(27(20)37)15-16-6-7-22(29)23(30)10-16/h2-12,14H,13,15H2,1H3,(H,31,32)(H,33,36)
InChIKeyGSRYMKYRKRPPIJ-UHFFFAOYSA-N
MW529.50 g/mol
LogP3.83
Rot. Bonds7

About methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate

methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate (PubChem CID 59362359) has the molecular formula C28H21F2N5O4 and a molecular weight of 529.50 g/mol. Its IUPAC name is methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate
PubChem CID59362359
Molecular FormulaC28H21F2N5O4
Molecular Weight529.50 g/mol
Exact Mass529.16
IUPAC Namemethyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2c[nH]c3ncccc23)cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1
InChIInChI=1S/C28H21F2N5O4/c1-39-28(38)24-12-17(21-14-32-25-19(21)4-2-8-31-25)11-18(34-24)13-33-26(36)20-5-3-9-35(27(20)37)15-16-6-7-22(29)23(30)10-16/h2-12,14H,13,15H2,1H3,(H,31,32)(H,33,36)
InChIKeyGSRYMKYRKRPPIJ-UHFFFAOYSA-N
XLogP3.83
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.50
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate (CID 59362359) is methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate is COC(=O)c1cc(-c2c[nH]c3ncccc23)cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1.
What is the InChIKey of methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate?
The InChIKey is GSRYMKYRKRPPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2N5O4/c1-39-28(38)24-12-17(21-14-32-25-19(21)4-2-8-31-25)11-18(34-24)13-33-26(36)20-5-3-9-35(27(20)37)15-16-6-7-22(29)23(30)10-16/h2-12,14H,13,15H2,1H3,(H,31,32)(H,33,36).
What are the key properties of methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate?
methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate has a molecular weight of 529.50 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylate is sourced from PubChem (CID 59362359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).