1-[(3,4-difluorophenyl)methyl]-N-[[6-(hydroxymethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-oxopyridine-3-carboxamide

C27H21F2N5O3 — CID 59362513

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[[6-(hydroxymethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-oxopyridine-3-carboxamide
SMILESO=C(NCc1cc(-c2c[nH]c3ncccc23)cc(CO)n1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C27H21F2N5O3/c28-23-6-5-16(9-24(23)29)14-34-8-2-4-21(27(34)37)26(36)32-12-18-10-17(11-19(15-35)33-18)22-13-31-25-20(22)3-1-7-30-25/h1-11,13,35H,12,14-15H2,(H,30,31)(H,32,36)
InChIKeyWCOXFYIQQNNNBL-UHFFFAOYSA-N
MW501.49 g/mol
LogP3.54
Rot. Bonds7

About 1-[(3,4-difluorophenyl)methyl]-N-[[6-(hydroxymethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-oxopyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[[6-(hydroxymethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362513) has the molecular formula C27H21F2N5O3 and a molecular weight of 501.49 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[[6-(hydroxymethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[[6-(hydroxymethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-oxopyridine-3-carboxamide
PubChem CID59362513
Molecular FormulaC27H21F2N5O3
Molecular Weight501.49 g/mol
Exact Mass501.16
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[[6-(hydroxymethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-oxopyridine-3-carboxamide
SMILESO=C(NCc1cc(-c2c[nH]c3ncccc23)cc(CO)n1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C27H21F2N5O3/c28-23-6-5-16(9-24(23)29)14-34-8-2-4-21(27(34)37)26(36)32-12-18-10-17(11-19(15-35)33-18)22-13-31-25-20(22)3-1-7-30-25/h1-11,13,35H,12,14-15H2,(H,30,31)(H,32,36)
InChIKeyWCOXFYIQQNNNBL-UHFFFAOYSA-N
XLogP3.54
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(3,4-difluorophenyl)methyl]-N-[[6-(hydroxymethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-oxopyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[6-(hydroxymethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[6-(hydroxymethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-oxopyridine-3-carboxamide (CID 59362513) is 1-[(3,4-difluorophenyl)methyl]-N-[[6-(hydroxymethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[[6-(hydroxymethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[[6-(hydroxymethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-oxopyridine-3-carboxamide is O=C(NCc1cc(-c2c[nH]c3ncccc23)cc(CO)n1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[[6-(hydroxymethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is WCOXFYIQQNNNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5O3/c28-23-6-5-16(9-24(23)29)14-34-8-2-4-21(27(34)37)26(36)32-12-18-10-17(11-19(15-35)33-18)22-13-31-25-20(22)3-1-7-30-25/h1-11,13,35H,12,14-15H2,(H,30,31)(H,32,36).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[[6-(hydroxymethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-oxopyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[[6-(hydroxymethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 501.49 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[[6-(hydroxymethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).