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

C24H22F2N4O2 — CID 24861010

IUPAC1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butyl]pyridine-3-carboxamide
SMILESO=C(NCCCCc1c[nH]c2ncccc12)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C24H22F2N4O2/c25-20-9-8-16(13-21(20)26)15-30-12-4-7-19(24(30)32)23(31)28-10-2-1-5-17-14-29-22-18(17)6-3-11-27-22/h3-4,6-9,11-14H,1-2,5,10,15H2,(H,27,29)(H,28,31)
InChIKeyQBRWFYMTZNXFBJ-UHFFFAOYSA-N
MW436.46 g/mol
LogP3.80
Rot. Bonds8

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

1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butyl]pyridine-3-carboxamide (PubChem CID 24861010) has the molecular formula C24H22F2N4O2 and a molecular weight of 436.46 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butyl]pyridine-3-carboxamide
PubChem CID24861010
Molecular FormulaC24H22F2N4O2
Molecular Weight436.46 g/mol
Exact Mass436.17
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butyl]pyridine-3-carboxamide
SMILESO=C(NCCCCc1c[nH]c2ncccc12)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C24H22F2N4O2/c25-20-9-8-16(13-21(20)26)15-30-12-4-7-19(24(30)32)23(31)28-10-2-1-5-17-14-29-22-18(17)6-3-11-27-22/h3-4,6-9,11-14H,1-2,5,10,15H2,(H,27,29)(H,28,31)
InChIKeyQBRWFYMTZNXFBJ-UHFFFAOYSA-N
XLogP3.80
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butyl]pyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butyl]pyridine-3-carboxamide (CID 24861010) is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butyl]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butyl]pyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butyl]pyridine-3-carboxamide is O=C(NCCCCc1c[nH]c2ncccc12)c1cccn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butyl]pyridine-3-carboxamide?
The InChIKey is QBRWFYMTZNXFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O2/c25-20-9-8-16(13-21(20)26)15-30-12-4-7-19(24(30)32)23(31)28-10-2-1-5-17-14-29-22-18(17)6-3-11-27-22/h3-4,6-9,11-14H,1-2,5,10,15H2,(H,27,29)(H,28,31).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butyl]pyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butyl]pyridine-3-carboxamide has a molecular weight of 436.46 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butyl]pyridine-3-carboxamide is sourced from PubChem (CID 24861010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).