5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C31H31F3N8O — CID 168842199

About 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 168842199) has the molecular formula C31H31F3N8O and a molecular weight of 588.64 g/mol. Its IUPAC name is 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 168842199
• Molecular Formula: C31H31F3N8O
• Molecular Weight: 588.64 g/mol
• Exact Mass: 588.26
• IUPAC Name: 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• SMILES: Cc1nc2cnc(N)c(C#Cc3cncc(C(=O)Nc4ccc(CN5CC[C@H](N(C)C)C5)c(C(F)(F)F)c4)c3)c2nc1C
• InChI: InChI=1S/C31H31F3N8O/c1-18-19(2)39-28-25(29(35)37-15-27(28)38-18)8-5-20-11-22(14-36-13-20)30(43)40-23-7-6-21(26(12-23)31(32,33)34)16-42-10-9-24(17-42)41(3)4/h6-7,11-15,24H,9-10,16-17H2,1-4H3,(H2,35,37)(H,40,43)/t24-/m0/s1
• InChIKey: HFWYRFIALGHVLD-DEOSSOPVSA-N
• XLogP: 4.43
• TPSA: 113.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.64
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The IUPAC name of 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 168842199) is 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1nc2cnc(N)c(C#Cc3cncc(C(=O)Nc4ccc(CN5CC[C@H](N(C)C)C5)c(C(F)(F)F)c4)c3)c2nc1C.

What is the InChIKey of 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The InChIKey is HFWYRFIALGHVLD-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H31F3N8O/c1-18-19(2)39-28-25(29(35)37-15-27(28)38-18)8-5-20-11-22(14-36-13-20)30(43)40-23-7-6-21(26(12-23)31(32,33)34)16-42-10-9-24(17-42)41(3)4/h6-7,11-15,24H,9-10,16-17H2,1-4H3,(H2,35,37)(H,40,43)/t24-/m0/s1.

What are the key properties of 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 588.64 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 168842199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).