6-chloro-3-[[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid

C25H21ClFN5O3 — CID 170173751

About 6-chloro-3-[[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 170173751) has the molecular formula C25H21ClFN5O3 and a molecular weight of 493.93 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 170173751
• Molecular Formula: C25H21ClFN5O3
• Molecular Weight: 493.93 g/mol
• Exact Mass: 493.13
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3Cc4ccc(F)cc4C3)cc(=O)n2c1
• InChI: InChI=1S/C25H21ClFN5O3/c1-13-7-18(14(2)28-19-5-6-20(26)29-23(19)25(34)35)24-30-21(9-22(33)32(24)10-13)31-11-15-3-4-17(27)8-16(15)12-31/h3-10,14,28H,11-12H2,1-2H3,(H,34,35)/t14-/m1/s1
• InChIKey: UXTDXQOACUIKGF-CQSZACIVSA-N
• XLogP: 4.58
• TPSA: 99.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.93
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 170173751) is 6-chloro-3-[[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3Cc4ccc(F)cc4C3)cc(=O)n2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is UXTDXQOACUIKGF-CQSZACIVSA-N. The full InChI is InChI=1S/C25H21ClFN5O3/c1-13-7-18(14(2)28-19-5-6-20(26)29-23(19)25(34)35)24-30-21(9-22(33)32(24)10-13)31-11-15-3-4-17(27)8-16(15)12-31/h3-10,14,28H,11-12H2,1-2H3,(H,34,35)/t14-/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 493.93 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 170173751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).