2,5-dichloro-N-[3-fluoro-4-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]oxy]phenyl]pyridine-3-carboxamide

C27H20Cl2FN5O4 — CID 86668354

About 2,5-dichloro-N-[3-fluoro-4-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]oxy]phenyl]pyridine-3-carboxamide

2,5-dichloro-N-[3-fluoro-4-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]oxy]phenyl]pyridine-3-carboxamide (PubChem CID 86668354) has the molecular formula C27H20Cl2FN5O4 and a molecular weight of 568.39 g/mol. Its IUPAC name is 2,5-dichloro-N-[3-fluoro-4-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]oxy]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[3-fluoro-4-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]oxy]phenyl]pyridine-3-carboxamide
• PubChem CID: 86668354
• Molecular Formula: C27H20Cl2FN5O4
• Molecular Weight: 568.39 g/mol
• Exact Mass: 567.09
• IUPAC Name: 2,5-dichloro-N-[3-fluoro-4-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]oxy]phenyl]pyridine-3-carboxamide
• SMILES: COc1ccc(CN2Cc3c(Oc4ccc(NC(=O)c5cc(Cl)cnc5Cl)cc4F)ccnc3NC2=O)cc1
• InChI: InChI=1S/C27H20Cl2FN5O4/c1-38-18-5-2-15(3-6-18)13-35-14-20-22(8-9-31-25(20)34-27(35)37)39-23-7-4-17(11-21(23)30)33-26(36)19-10-16(28)12-32-24(19)29/h2-12H,13-14H2,1H3,(H,33,36)(H,31,34,37)
• InChIKey: HQEKWBLAJZCJIW-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.39
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[3-fluoro-4-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]oxy]phenyl]pyridine-3-carboxamide?

The IUPAC name of 2,5-dichloro-N-[3-fluoro-4-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]oxy]phenyl]pyridine-3-carboxamide (CID 86668354) is 2,5-dichloro-N-[3-fluoro-4-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]oxy]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 2,5-dichloro-N-[3-fluoro-4-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]oxy]phenyl]pyridine-3-carboxamide?

The canonical SMILES for 2,5-dichloro-N-[3-fluoro-4-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]oxy]phenyl]pyridine-3-carboxamide is COc1ccc(CN2Cc3c(Oc4ccc(NC(=O)c5cc(Cl)cnc5Cl)cc4F)ccnc3NC2=O)cc1.

What is the InChIKey of 2,5-dichloro-N-[3-fluoro-4-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]oxy]phenyl]pyridine-3-carboxamide?

The InChIKey is HQEKWBLAJZCJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2FN5O4/c1-38-18-5-2-15(3-6-18)13-35-14-20-22(8-9-31-25(20)34-27(35)37)39-23-7-4-17(11-21(23)30)33-26(36)19-10-16(28)12-32-24(19)29/h2-12H,13-14H2,1H3,(H,33,36)(H,31,34,37).

What are the key properties of 2,5-dichloro-N-[3-fluoro-4-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]oxy]phenyl]pyridine-3-carboxamide?

2,5-dichloro-N-[3-fluoro-4-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]oxy]phenyl]pyridine-3-carboxamide has a molecular weight of 568.39 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[3-fluoro-4-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-5-yl]oxy]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 86668354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).