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

C23H24ClF2N5O3 — CID 170173925

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

6-chloro-3-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,7-difluoro-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 170173925) has the molecular formula C23H24ClF2N5O3 and a molecular weight of 491.93 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,7-difluoro-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,7-difluoro-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 170173925
• Molecular Formula: C23H24ClF2N5O3
• Molecular Weight: 491.93 g/mol
• Exact Mass: 491.15
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,7-difluoro-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: C[C@@H](Nc1ccc(Cl)nc1C(=O)O)c1cc(F)cn2c(=O)c(F)c(N3CCC(C)(C)CC3)nc12
• InChI: InChI=1S/C23H24ClF2N5O3/c1-12(27-15-4-5-16(24)28-18(15)22(33)34)14-10-13(25)11-31-19(14)29-20(17(26)21(31)32)30-8-6-23(2,3)7-9-30/h4-5,10-12,27H,6-9H2,1-3H3,(H,33,34)/t12-/m1/s1
• InChIKey: MIECGQVSRDZTIE-GFCCVEGCSA-N
• XLogP: 4.52
• TPSA: 99.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.93
LogP ≤ 5	4.52
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-(4,4-dimethylpiperidin-1-yl)-3,7-difluoro-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,7-difluoro-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 170173925) is 6-chloro-3-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,7-difluoro-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-(4,4-dimethylpiperidin-1-yl)-3,7-difluoro-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,7-difluoro-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid is C[C@@H](Nc1ccc(Cl)nc1C(=O)O)c1cc(F)cn2c(=O)c(F)c(N3CCC(C)(C)CC3)nc12.

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

The InChIKey is MIECGQVSRDZTIE-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H24ClF2N5O3/c1-12(27-15-4-5-16(24)28-18(15)22(33)34)14-10-13(25)11-31-19(14)29-20(17(26)21(31)32)30-8-6-23(2,3)7-9-30/h4-5,10-12,27H,6-9H2,1-3H3,(H,33,34)/t12-/m1/s1.

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

6-chloro-3-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,7-difluoro-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 491.93 g/mol, XLogP of 4.52, 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-(4,4-dimethylpiperidin-1-yl)-3,7-difluoro-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 170173925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).