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

C31H31F3N8O — CID 168842233

IUPAC5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[(3,3-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1nc2cnc(N)c(C#Cc3cncc(C(=O)Nc4ccc(CN5CCNC(C)(C)C5)c(C(F)(F)F)c4)c3)c2nc1C
InChIInChI=1S/C31H31F3N8O/c1-18-19(2)40-27-24(28(35)37-15-26(27)39-18)8-5-20-11-22(14-36-13-20)29(43)41-23-7-6-21(25(12-23)31(32,33)34)16-42-10-9-38-30(3,4)17-42/h6-7,11-15,38H,9-10,16-17H2,1-4H3,(H2,35,37)(H,41,43)
InChIKeyRQUHBSWTENMVOS-UHFFFAOYSA-N
MW588.64 g/mol
LogP4.47
Rot. Bonds4

About 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[(3,3-dimethylpiperazin-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-[(3,3-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 168842233) 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-[(3,3-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[(3,3-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID168842233
Molecular FormulaC31H31F3N8O
Molecular Weight588.64 g/mol
Exact Mass588.26
IUPAC Name5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[(3,3-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1nc2cnc(N)c(C#Cc3cncc(C(=O)Nc4ccc(CN5CCNC(C)(C)C5)c(C(F)(F)F)c4)c3)c2nc1C
InChIInChI=1S/C31H31F3N8O/c1-18-19(2)40-27-24(28(35)37-15-26(27)39-18)8-5-20-11-22(14-36-13-20)29(43)41-23-7-6-21(25(12-23)31(32,33)34)16-42-10-9-38-30(3,4)17-42/h6-7,11-15,38H,9-10,16-17H2,1-4H3,(H2,35,37)(H,41,43)
InChIKeyRQUHBSWTENMVOS-UHFFFAOYSA-N
XLogP4.47
TPSA121.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.64
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-[(3,3-dimethylpiperazin-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-[(3,3-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 168842233) is 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[(3,3-dimethylpiperazin-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-[(3,3-dimethylpiperazin-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-[(3,3-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1nc2cnc(N)c(C#Cc3cncc(C(=O)Nc4ccc(CN5CCNC(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-[(3,3-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is RQUHBSWTENMVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N8O/c1-18-19(2)40-27-24(28(35)37-15-26(27)39-18)8-5-20-11-22(14-36-13-20)29(43)41-23-7-6-21(25(12-23)31(32,33)34)16-42-10-9-38-30(3,4)17-42/h6-7,11-15,38H,9-10,16-17H2,1-4H3,(H2,35,37)(H,41,43).
What are the key properties of 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[(3,3-dimethylpiperazin-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-[(3,3-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 588.64 g/mol, XLogP of 4.47, 4 rotatable bonds, 3 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-[(3,3-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 168842233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).