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

C24H18Cl2FN5O3 — CID 170173806

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

6-chloro-3-[[(1R)-1-[7-chloro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 170173806) has the molecular formula C24H18Cl2FN5O3 and a molecular weight of 514.34 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[7-chloro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[7-chloro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 170173806
• Molecular Formula: C24H18Cl2FN5O3
• Molecular Weight: 514.34 g/mol
• Exact Mass: 513.08
• IUPAC Name: 6-chloro-3-[[(1R)-1-[7-chloro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: C[C@@H](Nc1ccc(Cl)nc1C(=O)O)c1cc(Cl)cn2c(=O)cc(N3Cc4ccc(F)cc4C3)nc12
• InChI: InChI=1S/C24H18Cl2FN5O3/c1-12(28-18-4-5-19(26)29-22(18)24(34)35)17-7-15(25)11-32-21(33)8-20(30-23(17)32)31-9-13-2-3-16(27)6-14(13)10-31/h2-8,11-12,28H,9-10H2,1H3,(H,34,35)/t12-/m1/s1
• InChIKey: ZNSOMWXAQIBQCV-GFCCVEGCSA-N
• XLogP: 4.93
• TPSA: 99.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.34
LogP ≤ 5	4.93
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-[7-chloro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[7-chloro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 170173806) is 6-chloro-3-[[(1R)-1-[7-chloro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-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-[7-chloro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[7-chloro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid is C[C@@H](Nc1ccc(Cl)nc1C(=O)O)c1cc(Cl)cn2c(=O)cc(N3Cc4ccc(F)cc4C3)nc12.

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

The InChIKey is ZNSOMWXAQIBQCV-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H18Cl2FN5O3/c1-12(28-18-4-5-19(26)29-22(18)24(34)35)17-7-15(25)11-32-21(33)8-20(30-23(17)32)31-9-13-2-3-16(27)6-14(13)10-31/h2-8,11-12,28H,9-10H2,1H3,(H,34,35)/t12-/m1/s1.

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

6-chloro-3-[[(1R)-1-[7-chloro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 514.34 g/mol, XLogP of 4.93, 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-[7-chloro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 170173806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).