1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-propan-2-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide

C30H26F2N4O3 — CID 59362501

IUPAC1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-propan-2-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide
SMILESCC(C)Oc1cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)cc(-c2c[nH]c3ncccc23)c1
InChIInChI=1S/C30H26F2N4O3/c1-18(2)39-22-12-20(11-21(14-22)25-16-34-28-23(25)5-3-9-33-28)15-35-29(37)24-6-4-10-36(30(24)38)17-19-7-8-26(31)27(32)13-19/h3-14,16,18H,15,17H2,1-2H3,(H,33,34)(H,35,37)
InChIKeyQOBJISFQPVSAQW-UHFFFAOYSA-N
MW528.56 g/mol
LogP5.44
Rot. Bonds8

About 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-propan-2-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-propan-2-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 59362501) has the molecular formula C30H26F2N4O3 and a molecular weight of 528.56 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-propan-2-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-propan-2-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide
PubChem CID59362501
Molecular FormulaC30H26F2N4O3
Molecular Weight528.56 g/mol
Exact Mass528.20
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-propan-2-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide
SMILESCC(C)Oc1cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)cc(-c2c[nH]c3ncccc23)c1
InChIInChI=1S/C30H26F2N4O3/c1-18(2)39-22-12-20(11-21(14-22)25-16-34-28-23(25)5-3-9-33-28)15-35-29(37)24-6-4-10-36(30(24)38)17-19-7-8-26(31)27(32)13-19/h3-14,16,18H,15,17H2,1-2H3,(H,33,34)(H,35,37)
InChIKeyQOBJISFQPVSAQW-UHFFFAOYSA-N
XLogP5.44
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-propan-2-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-propan-2-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-propan-2-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide (CID 59362501) is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-propan-2-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-propan-2-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-propan-2-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide is CC(C)Oc1cc(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]-2-oxo-N-[[3-propan-2-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is QOBJISFQPVSAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N4O3/c1-18(2)39-22-12-20(11-21(14-22)25-16-34-28-23(25)5-3-9-33-28)15-35-29(37)24-6-4-10-36(30(24)38)17-19-7-8-26(31)27(32)13-19/h3-14,16,18H,15,17H2,1-2H3,(H,33,34)(H,35,37).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-propan-2-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-propan-2-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 528.56 g/mol, XLogP of 5.44, 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]-2-oxo-N-[[3-propan-2-yloxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 59362501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).