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

C32H23F2N5O2 — CID 59362403

IUPAC1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cccc(-c2c[nH]c3ncc(-c4ccncc4)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C32H23F2N5O2/c33-28-7-6-21(14-29(28)34)19-39-12-2-5-25(32(39)41)31(40)38-16-20-3-1-4-23(13-20)27-18-37-30-26(27)15-24(17-36-30)22-8-10-35-11-9-22/h1-15,17-18H,16,19H2,(H,36,37)(H,38,40)
InChIKeyXQFQQHVGZWSSHN-UHFFFAOYSA-N
MW547.57 g/mol
LogP5.71
Rot. Bonds7

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

1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 59362403) has the molecular formula C32H23F2N5O2 and a molecular weight of 547.57 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-pyridin-4-yl-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-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide
PubChem CID59362403
Molecular FormulaC32H23F2N5O2
Molecular Weight547.57 g/mol
Exact Mass547.18
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cccc(-c2c[nH]c3ncc(-c4ccncc4)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C32H23F2N5O2/c33-28-7-6-21(14-29(28)34)19-39-12-2-5-25(32(39)41)31(40)38-16-20-3-1-4-23(13-20)27-18-37-30-26(27)15-24(17-36-30)22-8-10-35-11-9-22/h1-15,17-18H,16,19H2,(H,36,37)(H,38,40)
InChIKeyXQFQQHVGZWSSHN-UHFFFAOYSA-N
XLogP5.71
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.57
LogP ≤ 55.71
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]-2-oxo-N-[[3-(5-pyridin-4-yl-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-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide (CID 59362403) is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-pyridin-4-yl-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-(5-pyridin-4-yl-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-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide is O=C(NCc1cccc(-c2c[nH]c3ncc(-c4ccncc4)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is XQFQQHVGZWSSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F2N5O2/c33-28-7-6-21(14-29(28)34)19-39-12-2-5-25(32(39)41)31(40)38-16-20-3-1-4-23(13-20)27-18-37-30-26(27)15-24(17-36-30)22-8-10-35-11-9-22/h1-15,17-18H,16,19H2,(H,36,37)(H,38,40).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 547.57 g/mol, XLogP of 5.71, 7 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-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 59362403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).