1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-3-carboxamide

C27H21F2N5O3 — CID 59362589

IUPAC1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-3-carboxamide
SMILESO=C1CCc2c(ncnc2-c2cccc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c2)N1
InChIInChI=1S/C27H21F2N5O3/c28-21-8-6-17(12-22(21)29)14-34-10-2-5-20(27(34)37)26(36)30-13-16-3-1-4-18(11-16)24-19-7-9-23(35)33-25(19)32-15-31-24/h1-6,8,10-12,15H,7,9,13-14H2,(H,30,36)(H,31,32,33,35)
InChIKeyMVGZOXOAUVGNCD-UHFFFAOYSA-N
MW501.49 g/mol
LogP3.45
Rot. Bonds6

About 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 59362589) has the molecular formula C27H21F2N5O3 and a molecular weight of 501.49 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-3-carboxamide
PubChem CID59362589
Molecular FormulaC27H21F2N5O3
Molecular Weight501.49 g/mol
Exact Mass501.16
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-3-carboxamide
SMILESO=C1CCc2c(ncnc2-c2cccc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c2)N1
InChIInChI=1S/C27H21F2N5O3/c28-21-8-6-17(12-22(21)29)14-34-10-2-5-20(27(34)37)26(36)30-13-16-3-1-4-18(11-16)24-19-7-9-23(35)33-25(19)32-15-31-24/h1-6,8,10-12,15H,7,9,13-14H2,(H,30,36)(H,31,32,33,35)
InChIKeyMVGZOXOAUVGNCD-UHFFFAOYSA-N
XLogP3.45
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-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-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-3-carboxamide (CID 59362589) is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-3-carboxamide is O=C1CCc2c(ncnc2-c2cccc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c2)N1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is MVGZOXOAUVGNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5O3/c28-21-8-6-17(12-22(21)29)14-34-10-2-5-20(27(34)37)26(36)30-13-16-3-1-4-18(11-16)24-19-7-9-23(35)33-25(19)32-15-31-24/h1-6,8,10-12,15H,7,9,13-14H2,(H,30,36)(H,31,32,33,35).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 501.49 g/mol, XLogP of 3.45, 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-[[3-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 59362589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).