2-[1-[3-cyano-2-[(1S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid

C25H23F2N5O3 — CID 174207956

About 2-[1-[3-cyano-2-[(1S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid

2-[1-[3-cyano-2-[(1S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid (PubChem CID 174207956) has the molecular formula C25H23F2N5O3 and a molecular weight of 479.49 g/mol. Its IUPAC name is 2-[1-[3-cyano-2-[(1S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[1-[3-cyano-2-[(1S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
• PubChem CID: 174207956
• Molecular Formula: C25H23F2N5O3
• Molecular Weight: 479.49 g/mol
• Exact Mass: 479.18
• IUPAC Name: 2-[1-[3-cyano-2-[(1S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
• SMILES: Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3C[C@@H]4C[C@H]3CC4(F)F)c(C#N)c(=O)n2c1
• InChI: InChI=1S/C25H23F2N5O3/c1-13-7-18(14(2)29-20-6-4-3-5-17(20)24(34)35)21-30-22(19(10-28)23(33)32(21)11-13)31-12-15-8-16(31)9-25(15,26)27/h3-7,11,14-16,29H,8-9,12H2,1-2H3,(H,34,35)/t14?,15-,16-/m0/s1
• InChIKey: CQPHXLKLYWQWSV-YVZMLIKISA-N
• XLogP: 3.98
• TPSA: 110.73 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	479.49
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-cyano-2-[(1S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid?

The IUPAC name of 2-[1-[3-cyano-2-[(1S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid (CID 174207956) is 2-[1-[3-cyano-2-[(1S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid.

What is the SMILES notation for 2-[1-[3-cyano-2-[(1S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid?

The canonical SMILES for 2-[1-[3-cyano-2-[(1S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3C[C@@H]4C[C@H]3CC4(F)F)c(C#N)c(=O)n2c1.

What is the InChIKey of 2-[1-[3-cyano-2-[(1S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid?

The InChIKey is CQPHXLKLYWQWSV-YVZMLIKISA-N. The full InChI is InChI=1S/C25H23F2N5O3/c1-13-7-18(14(2)29-20-6-4-3-5-17(20)24(34)35)21-30-22(19(10-28)23(33)32(21)11-13)31-12-15-8-16(31)9-25(15,26)27/h3-7,11,14-16,29H,8-9,12H2,1-2H3,(H,34,35)/t14?,15-,16-/m0/s1.

What are the key properties of 2-[1-[3-cyano-2-[(1S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid?

2-[1-[3-cyano-2-[(1S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid has a molecular weight of 479.49 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-cyano-2-[(1S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid is sourced from PubChem (CID 174207956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).