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

C27H20F2N6O3 — CID 59362494

IUPAC6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxamide
SMILESNC(=O)c1cc(-c2c[nH]c3ncccc23)cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1
InChIInChI=1S/C27H20F2N6O3/c28-21-6-5-15(9-22(21)29)14-35-8-2-4-19(27(35)38)26(37)33-12-17-10-16(11-23(34-17)24(30)36)20-13-32-25-18(20)3-1-7-31-25/h1-11,13H,12,14H2,(H2,30,36)(H,31,32)(H,33,37)
InChIKeyIZPWXSLLKOOUQH-UHFFFAOYSA-N
MW514.49 g/mol
LogP3.14
Rot. Bonds7

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

6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxamide (PubChem CID 59362494) has the molecular formula C27H20F2N6O3 and a molecular weight of 514.49 g/mol. Its IUPAC name is 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxamide
PubChem CID59362494
Molecular FormulaC27H20F2N6O3
Molecular Weight514.49 g/mol
Exact Mass514.16
IUPAC Name6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxamide
SMILESNC(=O)c1cc(-c2c[nH]c3ncccc23)cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1
InChIInChI=1S/C27H20F2N6O3/c28-21-6-5-15(9-22(21)29)14-35-8-2-4-19(27(35)38)26(37)33-12-17-10-16(11-23(34-17)24(30)36)20-13-32-25-18(20)3-1-7-31-25/h1-11,13H,12,14H2,(H2,30,36)(H,31,32)(H,33,37)
InChIKeyIZPWXSLLKOOUQH-UHFFFAOYSA-N
XLogP3.14
TPSA135.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.49
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxamide?
The IUPAC name of 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxamide (CID 59362494) is 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxamide.
What is the SMILES notation for 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxamide?
The canonical SMILES for 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxamide is NC(=O)c1cc(-c2c[nH]c3ncccc23)cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1.
What is the InChIKey of 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxamide?
The InChIKey is IZPWXSLLKOOUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N6O3/c28-21-6-5-15(9-22(21)29)14-35-8-2-4-19(27(35)38)26(37)33-12-17-10-16(11-23(34-17)24(30)36)20-13-32-25-18(20)3-1-7-31-25/h1-11,13H,12,14H2,(H2,30,36)(H,31,32)(H,33,37).
What are the key properties of 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxamide?
6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxamide has a molecular weight of 514.49 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxamide is sourced from PubChem (CID 59362494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).