2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid

C25H24F3N7O3 — CID 170971497

IUPAC2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCn4c(nnc4C(F)(F)F)C3)c(C)c(=O)n2c1
InChIInChI=1S/C25H24F3N7O3/c1-13-10-17(15(3)29-18-7-5-4-6-16(18)23(37)38)21-30-20(14(2)22(36)35(21)11-13)33-8-9-34-19(12-33)31-32-24(34)25(26,27)28/h4-7,10-11,15,29H,8-9,12H2,1-3H3,(H,37,38)/t15-/m1/s1
InChIKeyMPNYSFFWYZWTEX-OAHLLOKOSA-N
MW527.51 g/mol
LogP3.81
Rot. Bonds5

About 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid (PubChem CID 170971497) has the molecular formula C25H24F3N7O3 and a molecular weight of 527.51 g/mol. Its IUPAC name is 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
PubChem CID170971497
Molecular FormulaC25H24F3N7O3
Molecular Weight527.51 g/mol
Exact Mass527.19
IUPAC Name2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCn4c(nnc4C(F)(F)F)C3)c(C)c(=O)n2c1
InChIInChI=1S/C25H24F3N7O3/c1-13-10-17(15(3)29-18-7-5-4-6-16(18)23(37)38)21-30-20(14(2)22(36)35(21)11-13)33-8-9-34-19(12-33)31-32-24(34)25(26,27)28/h4-7,10-11,15,29H,8-9,12H2,1-3H3,(H,37,38)/t15-/m1/s1
InChIKeyMPNYSFFWYZWTEX-OAHLLOKOSA-N
XLogP3.81
TPSA117.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid (CID 170971497) is 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCn4c(nnc4C(F)(F)F)C3)c(C)c(=O)n2c1.
What is the InChIKey of 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The InChIKey is MPNYSFFWYZWTEX-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H24F3N7O3/c1-13-10-17(15(3)29-18-7-5-4-6-16(18)23(37)38)21-30-20(14(2)22(36)35(21)11-13)33-8-9-34-19(12-33)31-32-24(34)25(26,27)28/h4-7,10-11,15,29H,8-9,12H2,1-3H3,(H,37,38)/t15-/m1/s1.
What are the key properties of 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid has a molecular weight of 527.51 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 170971497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).