1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]pyridine-3-carboxamide

C25H18F2N6O2 — CID 59362760

IUPAC1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cc(-c2c[nH]c3ncccc23)ncn1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C25H18F2N6O2/c26-20-6-5-15(9-21(20)27)13-33-8-2-4-18(25(33)35)24(34)30-11-16-10-22(32-14-31-16)19-12-29-23-17(19)3-1-7-28-23/h1-10,12,14H,11,13H2,(H,28,29)(H,30,34)
InChIKeyVNFYCPHJJJNFBK-UHFFFAOYSA-N
MW472.46 g/mol
LogP3.44
Rot. Bonds6

About 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]pyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]pyridine-3-carboxamide (PubChem CID 59362760) has the molecular formula C25H18F2N6O2 and a molecular weight of 472.46 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]pyridine-3-carboxamide
PubChem CID59362760
Molecular FormulaC25H18F2N6O2
Molecular Weight472.46 g/mol
Exact Mass472.15
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cc(-c2c[nH]c3ncccc23)ncn1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C25H18F2N6O2/c26-20-6-5-15(9-21(20)27)13-33-8-2-4-18(25(33)35)24(34)30-11-16-10-22(32-14-31-16)19-12-29-23-17(19)3-1-7-28-23/h1-10,12,14H,11,13H2,(H,28,29)(H,30,34)
InChIKeyVNFYCPHJJJNFBK-UHFFFAOYSA-N
XLogP3.44
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]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-[[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]pyridine-3-carboxamide (CID 59362760) is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]pyridine-3-carboxamide is O=C(NCc1cc(-c2c[nH]c3ncccc23)ncn1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]pyridine-3-carboxamide?
The InChIKey is VNFYCPHJJJNFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N6O2/c26-20-6-5-15(9-21(20)27)13-33-8-2-4-18(25(33)35)24(34)30-11-16-10-22(32-14-31-16)19-12-29-23-17(19)3-1-7-28-23/h1-10,12,14H,11,13H2,(H,28,29)(H,30,34).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]pyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]pyridine-3-carboxamide has a molecular weight of 472.46 g/mol, XLogP of 3.44, 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-[[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 59362760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).