2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine

C24H23F3N8O2 — CID 172858439

About 2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine

2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine (PubChem CID 172858439) has the molecular formula C24H23F3N8O2 and a molecular weight of 512.50 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 172858439
• Molecular Formula: C24H23F3N8O2
• Molecular Weight: 512.50 g/mol
• Exact Mass: 512.19
• IUPAC Name: 2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine
• SMILES: Cc1nc(N[C@H](C)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cc(-c3cn[nH]c3)c(N3CCCC3)nc2n1
• InChI: InChI=1S/C24H23F3N8O2/c1-13(15-7-17(24(25,26)27)9-18(8-15)35(36)37)30-21-20-10-19(16-11-28-29-12-16)23(34-5-3-4-6-34)33-22(20)32-14(2)31-21/h7-13H,3-6H2,1-2H3,(H,28,29)(H,30,31,32,33)/t13-/m1/s1
• InChIKey: ZAJPVLDRAITROP-CYBMUJFWSA-N
• XLogP: 5.42
• TPSA: 125.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.50
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine?

The IUPAC name of 2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine (CID 172858439) is 2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine is Cc1nc(N[C@H](C)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cc(-c3cn[nH]c3)c(N3CCCC3)nc2n1.

What is the InChIKey of 2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine?

The InChIKey is ZAJPVLDRAITROP-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H23F3N8O2/c1-13(15-7-17(24(25,26)27)9-18(8-15)35(36)37)30-21-20-10-19(16-11-28-29-12-16)23(34-5-3-4-6-34)33-22(20)32-14(2)31-21/h7-13H,3-6H2,1-2H3,(H,28,29)(H,30,31,32,33)/t13-/m1/s1.

What are the key properties of 2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine?

2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 512.50 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 172858439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).