(2R)-1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]azetidine-2-carboxylic acid

C24H26F3N7O3 — CID 172705622

About (2R)-1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]azetidine-2-carboxylic acid

(2R)-1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]azetidine-2-carboxylic acid (PubChem CID 172705622) has the molecular formula C24H26F3N7O3 and a molecular weight of 517.51 g/mol. Its IUPAC name is (2R)-1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]azetidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]azetidine-2-carboxylic acid
• PubChem CID: 172705622
• Molecular Formula: C24H26F3N7O3
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.20
• IUPAC Name: (2R)-1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]azetidine-2-carboxylic acid
• SMILES: Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C(=O)N(C)C)c(N3CC[C@@H]3C(=O)O)nc2n1
• InChI: InChI=1S/C24H26F3N7O3/c1-11(13-7-14(24(25,26)27)9-15(28)8-13)29-19-16-10-17(22(35)33(3)4)21(32-20(16)31-12(2)30-19)34-6-5-18(34)23(36)37/h7-11,18H,5-6,28H2,1-4H3,(H,36,37)(H,29,30,31,32)/t11-,18-/m1/s1
• InChIKey: DNUDQTFYZRDUAW-ADLMAVQZSA-N
• XLogP: 3.47
• TPSA: 137.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]azetidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]azetidine-2-carboxylic acid (CID 172705622) is (2R)-1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]azetidine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]azetidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]azetidine-2-carboxylic acid is Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C(=O)N(C)C)c(N3CC[C@@H]3C(=O)O)nc2n1.

What is the InChIKey of (2R)-1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]azetidine-2-carboxylic acid?

The InChIKey is DNUDQTFYZRDUAW-ADLMAVQZSA-N. The full InChI is InChI=1S/C24H26F3N7O3/c1-11(13-7-14(24(25,26)27)9-15(28)8-13)29-19-16-10-17(22(35)33(3)4)21(32-20(16)31-12(2)30-19)34-6-5-18(34)23(36)37/h7-11,18H,5-6,28H2,1-4H3,(H,36,37)(H,29,30,31,32)/t11-,18-/m1/s1.

What are the key properties of (2R)-1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]azetidine-2-carboxylic acid?

(2R)-1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]azetidine-2-carboxylic acid has a molecular weight of 517.51 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]azetidine-2-carboxylic acid is sourced from PubChem (CID 172705622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).