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

C23H21F3N6O2 — CID 176864548

IUPAC2-[[(1R)-1-[5-(4,4-difluoropiperidin-1-yl)-9-fluoro-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethyl]amino]benzoic acid
SMILESC[C@@H](Nc1ccccc1C(=O)O)c1cc(F)cc2c1nc(N1CCC(F)(F)CC1)n1cnnc21
InChIInChI=1S/C23H21F3N6O2/c1-13(28-18-5-3-2-4-15(18)21(33)34)16-10-14(24)11-17-19(16)29-22(32-12-27-30-20(17)32)31-8-6-23(25,26)7-9-31/h2-5,10-13,28H,6-9H2,1H3,(H,33,34)/t13-/m1/s1
InChIKeyRLDNQHOATRCCLB-CYBMUJFWSA-N
MW470.46 g/mol
LogP4.52
Rot. Bonds5

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

2-[[(1R)-1-[5-(4,4-difluoropiperidin-1-yl)-9-fluoro-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethyl]amino]benzoic acid (PubChem CID 176864548) has the molecular formula C23H21F3N6O2 and a molecular weight of 470.46 g/mol. Its IUPAC name is 2-[[(1R)-1-[5-(4,4-difluoropiperidin-1-yl)-9-fluoro-[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-fluoro-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethyl]amino]benzoic acid
PubChem CID176864548
Molecular FormulaC23H21F3N6O2
Molecular Weight470.46 g/mol
Exact Mass470.17
IUPAC Name2-[[(1R)-1-[5-(4,4-difluoropiperidin-1-yl)-9-fluoro-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethyl]amino]benzoic acid
SMILESC[C@@H](Nc1ccccc1C(=O)O)c1cc(F)cc2c1nc(N1CCC(F)(F)CC1)n1cnnc21
InChIInChI=1S/C23H21F3N6O2/c1-13(28-18-5-3-2-4-15(18)21(33)34)16-10-14(24)11-17-19(16)29-22(32-12-27-30-20(17)32)31-8-6-23(25,26)7-9-31/h2-5,10-13,28H,6-9H2,1H3,(H,33,34)/t13-/m1/s1
InChIKeyRLDNQHOATRCCLB-CYBMUJFWSA-N
XLogP4.52
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[5-(4,4-difluoropiperidin-1-yl)-9-fluoro-[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-fluoro-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethyl]amino]benzoic acid (CID 176864548) is 2-[[(1R)-1-[5-(4,4-difluoropiperidin-1-yl)-9-fluoro-[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-fluoro-[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-fluoro-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethyl]amino]benzoic acid is C[C@@H](Nc1ccccc1C(=O)O)c1cc(F)cc2c1nc(N1CCC(F)(F)CC1)n1cnnc21.
What is the InChIKey of 2-[[(1R)-1-[5-(4,4-difluoropiperidin-1-yl)-9-fluoro-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethyl]amino]benzoic acid?
The InChIKey is RLDNQHOATRCCLB-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H21F3N6O2/c1-13(28-18-5-3-2-4-15(18)21(33)34)16-10-14(24)11-17-19(16)29-22(32-12-27-30-20(17)32)31-8-6-23(25,26)7-9-31/h2-5,10-13,28H,6-9H2,1H3,(H,33,34)/t13-/m1/s1.
What are the key properties of 2-[[(1R)-1-[5-(4,4-difluoropiperidin-1-yl)-9-fluoro-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[5-(4,4-difluoropiperidin-1-yl)-9-fluoro-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethyl]amino]benzoic acid has a molecular weight of 470.46 g/mol, XLogP of 4.52, 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-fluoro-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 176864548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).