2-[[(1R)-1-[5-(4,4-difluoropiperidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethyl]amino]benzoic acid

C24H24F2N6O2 — CID 176864557

IUPAC2-[[(1R)-1-[5-(4,4-difluoropiperidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCC(F)(F)CC3)n3cnnc3c2c1
InChIInChI=1S/C24H24F2N6O2/c1-14-11-17(15(2)28-19-6-4-3-5-16(19)22(33)34)20-18(12-14)21-30-27-13-32(21)23(29-20)31-9-7-24(25,26)8-10-31/h3-6,11-13,15,28H,7-10H2,1-2H3,(H,33,34)/t15-/m1/s1
InChIKeyZEIVZLIOEQCCDU-OAHLLOKOSA-N
MW466.49 g/mol
LogP4.69
Rot. Bonds5

About 2-[[(1R)-1-[5-(4,4-difluoropiperidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[5-(4,4-difluoropiperidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethyl]amino]benzoic acid (PubChem CID 176864557) has the molecular formula C24H24F2N6O2 and a molecular weight of 466.49 g/mol. Its IUPAC name is 2-[[(1R)-1-[5-(4,4-difluoropiperidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[5-(4,4-difluoropiperidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethyl]amino]benzoic acid
PubChem CID176864557
Molecular FormulaC24H24F2N6O2
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Name2-[[(1R)-1-[5-(4,4-difluoropiperidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCC(F)(F)CC3)n3cnnc3c2c1
InChIInChI=1S/C24H24F2N6O2/c1-14-11-17(15(2)28-19-6-4-3-5-16(19)22(33)34)20-18(12-14)21-30-27-13-32(21)23(29-20)31-9-7-24(25,26)8-10-31/h3-6,11-13,15,28H,7-10H2,1-2H3,(H,33,34)/t15-/m1/s1
InChIKeyZEIVZLIOEQCCDU-OAHLLOKOSA-N
XLogP4.69
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(1R)-1-[5-(4,4-difluoropiperidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[5-(4,4-difluoropiperidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[5-(4,4-difluoropiperidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethyl]amino]benzoic acid (CID 176864557) is 2-[[(1R)-1-[5-(4,4-difluoropiperidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[5-(4,4-difluoropiperidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[5-(4,4-difluoropiperidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCC(F)(F)CC3)n3cnnc3c2c1.
What is the InChIKey of 2-[[(1R)-1-[5-(4,4-difluoropiperidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethyl]amino]benzoic acid?
The InChIKey is ZEIVZLIOEQCCDU-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H24F2N6O2/c1-14-11-17(15(2)28-19-6-4-3-5-16(19)22(33)34)20-18(12-14)21-30-27-13-32(21)23(29-20)31-9-7-24(25,26)8-10-31/h3-6,11-13,15,28H,7-10H2,1-2H3,(H,33,34)/t15-/m1/s1.
What are the key properties of 2-[[(1R)-1-[5-(4,4-difluoropiperidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[5-(4,4-difluoropiperidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethyl]amino]benzoic acid has a molecular weight of 466.49 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[5-(4,4-difluoropiperidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 176864557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).