1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-yloxyphenyl]methyl]-2-oxopyridine-3-carboxamide

C30H25F3N4O3 — CID 59362470

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-yloxyphenyl]methyl]-2-oxopyridine-3-carboxamide
SMILESCC(C)Oc1cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)cc(-c2c[nH]c3ncc(F)cc23)c1
InChIInChI=1S/C30H25F3N4O3/c1-17(2)40-22-9-19(8-20(11-22)25-15-35-28-24(25)12-21(31)14-34-28)13-36-29(38)23-4-3-7-37(30(23)39)16-18-5-6-26(32)27(33)10-18/h3-12,14-15,17H,13,16H2,1-2H3,(H,34,35)(H,36,38)
InChIKeyDWKJVXQAWQHIJC-UHFFFAOYSA-N
MW546.55 g/mol
LogP5.57
Rot. Bonds8

About 1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-yloxyphenyl]methyl]-2-oxopyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-yloxyphenyl]methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362470) has the molecular formula C30H25F3N4O3 and a molecular weight of 546.55 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-yloxyphenyl]methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-yloxyphenyl]methyl]-2-oxopyridine-3-carboxamide
PubChem CID59362470
Molecular FormulaC30H25F3N4O3
Molecular Weight546.55 g/mol
Exact Mass546.19
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-yloxyphenyl]methyl]-2-oxopyridine-3-carboxamide
SMILESCC(C)Oc1cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)cc(-c2c[nH]c3ncc(F)cc23)c1
InChIInChI=1S/C30H25F3N4O3/c1-17(2)40-22-9-19(8-20(11-22)25-15-35-28-24(25)12-21(31)14-34-28)13-36-29(38)23-4-3-7-37(30(23)39)16-18-5-6-26(32)27(33)10-18/h3-12,14-15,17H,13,16H2,1-2H3,(H,34,35)(H,36,38)
InChIKeyDWKJVXQAWQHIJC-UHFFFAOYSA-N
XLogP5.57
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-yloxyphenyl]methyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-yloxyphenyl]methyl]-2-oxopyridine-3-carboxamide (CID 59362470) is 1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-yloxyphenyl]methyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-yloxyphenyl]methyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-yloxyphenyl]methyl]-2-oxopyridine-3-carboxamide is CC(C)Oc1cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)cc(-c2c[nH]c3ncc(F)cc23)c1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-yloxyphenyl]methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is DWKJVXQAWQHIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N4O3/c1-17(2)40-22-9-19(8-20(11-22)25-15-35-28-24(25)12-21(31)14-34-28)13-36-29(38)23-4-3-7-37(30(23)39)16-18-5-6-26(32)27(33)10-18/h3-12,14-15,17H,13,16H2,1-2H3,(H,34,35)(H,36,38).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-yloxyphenyl]methyl]-2-oxopyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-yloxyphenyl]methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 546.55 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-propan-2-yloxyphenyl]methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).