1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-(dimethylamino)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide

C31H29F2N5O3 — CID 59362627

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-(dimethylamino)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide
SMILESCN(C)CCOc1cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)cc(-c2c[nH]c3ncccc23)c1
InChIInChI=1S/C31H29F2N5O3/c1-37(2)11-12-41-23-14-21(13-22(16-23)26-18-35-29-24(26)5-3-9-34-29)17-36-30(39)25-6-4-10-38(31(25)40)19-20-7-8-27(32)28(33)15-20/h3-10,13-16,18H,11-12,17,19H2,1-2H3,(H,34,35)(H,36,39)
InChIKeyWUJVQMLJBOGEQZ-UHFFFAOYSA-N
MW557.60 g/mol
LogP4.59
Rot. Bonds10

About 1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-(dimethylamino)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-(dimethylamino)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362627) has the molecular formula C31H29F2N5O3 and a molecular weight of 557.60 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-(dimethylamino)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-(dimethylamino)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide
PubChem CID59362627
Molecular FormulaC31H29F2N5O3
Molecular Weight557.60 g/mol
Exact Mass557.22
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-(dimethylamino)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide
SMILESCN(C)CCOc1cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)cc(-c2c[nH]c3ncccc23)c1
InChIInChI=1S/C31H29F2N5O3/c1-37(2)11-12-41-23-14-21(13-22(16-23)26-18-35-29-24(26)5-3-9-34-29)17-36-30(39)25-6-4-10-38(31(25)40)19-20-7-8-27(32)28(33)15-20/h3-10,13-16,18H,11-12,17,19H2,1-2H3,(H,34,35)(H,36,39)
InChIKeyWUJVQMLJBOGEQZ-UHFFFAOYSA-N
XLogP4.59
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.60
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-(dimethylamino)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]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-[[3-[2-(dimethylamino)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-(dimethylamino)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide (CID 59362627) is 1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-(dimethylamino)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-(dimethylamino)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-(dimethylamino)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide is CN(C)CCOc1cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)cc(-c2c[nH]c3ncccc23)c1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-(dimethylamino)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is WUJVQMLJBOGEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N5O3/c1-37(2)11-12-41-23-14-21(13-22(16-23)26-18-35-29-24(26)5-3-9-34-29)17-36-30(39)25-6-4-10-38(31(25)40)19-20-7-8-27(32)28(33)15-20/h3-10,13-16,18H,11-12,17,19H2,1-2H3,(H,34,35)(H,36,39).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-(dimethylamino)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-(dimethylamino)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 557.60 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-(dimethylamino)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).