3-[[(1R)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-7-methyl-4-oxo-3-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid

C23H21ClF3N5O3 — CID 170174150

About 3-[[(1R)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-7-methyl-4-oxo-3-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid

3-[[(1R)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-7-methyl-4-oxo-3-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid (PubChem CID 170174150) has the molecular formula C23H21ClF3N5O3 and a molecular weight of 507.90 g/mol. Its IUPAC name is 3-[[(1R)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-7-methyl-4-oxo-3-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(1R)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-7-methyl-4-oxo-3-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid
• PubChem CID: 170174150
• Molecular Formula: C23H21ClF3N5O3
• Molecular Weight: 507.90 g/mol
• Exact Mass: 507.13
• IUPAC Name: 3-[[(1R)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-7-methyl-4-oxo-3-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CC4CC4C3)c(C(F)(F)F)c(=O)n2c1
• InChI: InChI=1S/C23H21ClF3N5O3/c1-10-5-14(11(2)28-15-3-4-16(24)29-18(15)22(34)35)19-30-20(31-8-12-6-13(12)9-31)17(23(25,26)27)21(33)32(19)7-10/h3-5,7,11-13,28H,6,8-9H2,1-2H3,(H,34,35)/t11-,12?,13?/m1/s1
• InChIKey: PZTDHEIQTRRWTE-PNESKVBLSA-N
• XLogP: 4.40
• 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	507.90
LogP ≤ 5	4.40
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 3-[[(1R)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-7-methyl-4-oxo-3-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid?

The IUPAC name of 3-[[(1R)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-7-methyl-4-oxo-3-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid (CID 170174150) is 3-[[(1R)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-7-methyl-4-oxo-3-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid.

What is the SMILES notation for 3-[[(1R)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-7-methyl-4-oxo-3-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid?

The canonical SMILES for 3-[[(1R)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-7-methyl-4-oxo-3-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CC4CC4C3)c(C(F)(F)F)c(=O)n2c1.

What is the InChIKey of 3-[[(1R)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-7-methyl-4-oxo-3-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid?

The InChIKey is PZTDHEIQTRRWTE-PNESKVBLSA-N. The full InChI is InChI=1S/C23H21ClF3N5O3/c1-10-5-14(11(2)28-15-3-4-16(24)29-18(15)22(34)35)19-30-20(31-8-12-6-13(12)9-31)17(23(25,26)27)21(33)32(19)7-10/h3-5,7,11-13,28H,6,8-9H2,1-2H3,(H,34,35)/t11-,12?,13?/m1/s1.

What are the key properties of 3-[[(1R)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-7-methyl-4-oxo-3-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid?

3-[[(1R)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-7-methyl-4-oxo-3-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid has a molecular weight of 507.90 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-7-methyl-4-oxo-3-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid is sourced from PubChem (CID 170174150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).