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

C23H21ClF2N6O3 — CID 170971581

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

6-chloro-3-[[(1R)-1-[3-cyano-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 170971581) has the molecular formula C23H21ClF2N6O3 and a molecular weight of 502.91 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[3-cyano-2-(4,4-difluoropiperidin-1-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-[3-cyano-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 170971581
• Molecular Formula: C23H21ClF2N6O3
• Molecular Weight: 502.91 g/mol
• Exact Mass: 502.13
• IUPAC Name: 6-chloro-3-[[(1R)-1-[3-cyano-2-(4,4-difluoropiperidin-1-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(N3CCC(F)(F)CC3)c(C#N)c(=O)n2c1
• InChI: InChI=1S/C23H21ClF2N6O3/c1-12-9-14(13(2)28-16-3-4-17(24)29-18(16)22(34)35)20-30-19(15(10-27)21(33)32(20)11-12)31-7-5-23(25,26)6-8-31/h3-4,9,11,13,28H,5-8H2,1-2H3,(H,34,35)/t13-/m1/s1
• InChIKey: PXIAJBCYCFRMPI-CYBMUJFWSA-N
• XLogP: 4.03
• TPSA: 123.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.91
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[3-cyano-2-(4,4-difluoropiperidin-1-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-[3-cyano-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 170971581) is 6-chloro-3-[[(1R)-1-[3-cyano-2-(4,4-difluoropiperidin-1-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-[3-cyano-2-(4,4-difluoropiperidin-1-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-[3-cyano-2-(4,4-difluoropiperidin-1-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(N3CCC(F)(F)CC3)c(C#N)c(=O)n2c1.

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

The InChIKey is PXIAJBCYCFRMPI-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H21ClF2N6O3/c1-12-9-14(13(2)28-16-3-4-17(24)29-18(16)22(34)35)20-30-19(15(10-27)21(33)32(20)11-12)31-7-5-23(25,26)6-8-31/h3-4,9,11,13,28H,5-8H2,1-2H3,(H,34,35)/t13-/m1/s1.

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

6-chloro-3-[[(1R)-1-[3-cyano-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 502.91 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[3-cyano-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 170971581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).