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

C31H27F2N5O4 — CID 59362357

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-(dimethylamino)-2-oxoethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide
SMILESCN(C)C(=O)COc1cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)cc(-c2c[nH]c3ncccc23)c1
InChIInChI=1S/C31H27F2N5O4/c1-37(2)28(39)18-42-22-12-20(11-21(14-22)25-16-35-29-23(25)5-3-9-34-29)15-36-30(40)24-6-4-10-38(31(24)41)17-19-7-8-26(32)27(33)13-19/h3-14,16H,15,17-18H2,1-2H3,(H,34,35)(H,36,40)
InChIKeyXMODJVJTYLGCJL-UHFFFAOYSA-N
MW571.58 g/mol
LogP4.12
Rot. Bonds9

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

1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-(dimethylamino)-2-oxoethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362357) has the molecular formula C31H27F2N5O4 and a molecular weight of 571.58 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-(dimethylamino)-2-oxoethoxy]-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)-2-oxoethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide
PubChem CID59362357
Molecular FormulaC31H27F2N5O4
Molecular Weight571.58 g/mol
Exact Mass571.20
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-(dimethylamino)-2-oxoethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide
SMILESCN(C)C(=O)COc1cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)cc(-c2c[nH]c3ncccc23)c1
InChIInChI=1S/C31H27F2N5O4/c1-37(2)28(39)18-42-22-12-20(11-21(14-22)25-16-35-29-23(25)5-3-9-34-29)15-36-30(40)24-6-4-10-38(31(24)41)17-19-7-8-26(32)27(33)13-19/h3-14,16H,15,17-18H2,1-2H3,(H,34,35)(H,36,40)
InChIKeyXMODJVJTYLGCJL-UHFFFAOYSA-N
XLogP4.12
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.58
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-(dimethylamino)-2-oxoethoxy]-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)-2-oxoethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide (CID 59362357) is 1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-(dimethylamino)-2-oxoethoxy]-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)-2-oxoethoxy]-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)-2-oxoethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide is CN(C)C(=O)COc1cc(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)-2-oxoethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is XMODJVJTYLGCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N5O4/c1-37(2)28(39)18-42-22-12-20(11-21(14-22)25-16-35-29-23(25)5-3-9-34-29)15-36-30(40)24-6-4-10-38(31(24)41)17-19-7-8-26(32)27(33)13-19/h3-14,16H,15,17-18H2,1-2H3,(H,34,35)(H,36,40).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-(dimethylamino)-2-oxoethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-(dimethylamino)-2-oxoethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 571.58 g/mol, XLogP of 4.12, 9 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)-2-oxoethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).