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

C24H17F2N5O3 — CID 59362448

IUPAC1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1ncc(-c2c[nH]c3ncccc23)o1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C24H17F2N5O3/c25-18-6-5-14(9-19(18)26)13-31-8-2-4-16(24(31)33)23(32)30-12-21-28-11-20(34-21)17-10-29-22-15(17)3-1-7-27-22/h1-11H,12-13H2,(H,27,29)(H,30,32)
InChIKeyQSMKXWSHUWMUGU-UHFFFAOYSA-N
MW461.43 g/mol
LogP3.64
Rot. Bonds6

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

1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]methyl]pyridine-3-carboxamide (PubChem CID 59362448) has the molecular formula C24H17F2N5O3 and a molecular weight of 461.43 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]methyl]pyridine-3-carboxamide
PubChem CID59362448
Molecular FormulaC24H17F2N5O3
Molecular Weight461.43 g/mol
Exact Mass461.13
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1ncc(-c2c[nH]c3ncccc23)o1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C24H17F2N5O3/c25-18-6-5-14(9-19(18)26)13-31-8-2-4-16(24(31)33)23(32)30-12-21-28-11-20(34-21)17-10-29-22-15(17)3-1-7-27-22/h1-11H,12-13H2,(H,27,29)(H,30,32)
InChIKeyQSMKXWSHUWMUGU-UHFFFAOYSA-N
XLogP3.64
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 53.64
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]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]methyl]pyridine-3-carboxamide (CID 59362448) is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]methyl]pyridine-3-carboxamide is O=C(NCc1ncc(-c2c[nH]c3ncccc23)o1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]methyl]pyridine-3-carboxamide?
The InChIKey is QSMKXWSHUWMUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N5O3/c25-18-6-5-14(9-19(18)26)13-31-8-2-4-16(24(31)33)23(32)30-12-21-28-11-20(34-21)17-10-29-22-15(17)3-1-7-27-22/h1-11H,12-13H2,(H,27,29)(H,30,32).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]methyl]pyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]methyl]pyridine-3-carboxamide has a molecular weight of 461.43 g/mol, XLogP of 3.64, 6 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]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 59362448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).