4-[(1S)-1-[[7-(3-fluorophenyl)-3-(1,8-naphthyridin-2-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid

C32H24FN5O3 — CID 176772445

IUPAC4-[(1S)-1-[[7-(3-fluorophenyl)-3-(1,8-naphthyridin-2-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2cccc(F)c2)cc2cnc(Cc3ccc4cccnc4n3)n12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C32H24FN5O3/c1-19(20-7-9-22(10-8-20)32(40)41)36-31(39)28-16-24(23-4-2-6-25(33)14-23)15-27-18-35-29(38(27)28)17-26-12-11-21-5-3-13-34-30(21)37-26/h2-16,18-19H,17H2,1H3,(H,36,39)(H,40,41)/t19-/m0/s1
InChIKeyRWAZMOKIIBLEAR-IBGZPJMESA-N
MW545.57 g/mol
LogP5.86
Rot. Bonds7

About 4-[(1S)-1-[[7-(3-fluorophenyl)-3-(1,8-naphthyridin-2-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[7-(3-fluorophenyl)-3-(1,8-naphthyridin-2-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176772445) has the molecular formula C32H24FN5O3 and a molecular weight of 545.57 g/mol. Its IUPAC name is 4-[(1S)-1-[[7-(3-fluorophenyl)-3-(1,8-naphthyridin-2-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[7-(3-fluorophenyl)-3-(1,8-naphthyridin-2-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid
PubChem CID176772445
Molecular FormulaC32H24FN5O3
Molecular Weight545.57 g/mol
Exact Mass545.19
IUPAC Name4-[(1S)-1-[[7-(3-fluorophenyl)-3-(1,8-naphthyridin-2-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2cccc(F)c2)cc2cnc(Cc3ccc4cccnc4n3)n12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C32H24FN5O3/c1-19(20-7-9-22(10-8-20)32(40)41)36-31(39)28-16-24(23-4-2-6-25(33)14-23)15-27-18-35-29(38(27)28)17-26-12-11-21-5-3-13-34-30(21)37-26/h2-16,18-19H,17H2,1H3,(H,36,39)(H,40,41)/t19-/m0/s1
InChIKeyRWAZMOKIIBLEAR-IBGZPJMESA-N
XLogP5.86
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(1S)-1-[[7-(3-fluorophenyl)-3-(1,8-naphthyridin-2-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

3-[4-(4-Methylpiperazin-1-Yl)phenyl]-9h-Pyrrolo[2,3-B:5,4-C']dipyridine-6-Carboxylic Acid
CID 58266559
2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]-N-(piperidin-2-ylmethyl)benzamide
CID 71667102
2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]-N-piperidin-3-ylbenzamide
CID 71667249
4-[3-[(7R,9aS)-2-benzoyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 77107458
US10087188, Example 30
CID 121454982
US10087188, Example 168
CID 121455523
US10087188, Example 158
CID 121455701
5-(3,5-Difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53318248
5-(3-Fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53319610
3-(cyclopropylamino)-5-(N-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53323575
3-(Cyclopropylamino)-5-(3-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53326158
2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]-N-(oxan-4-yl)benzamide
CID 71666819

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[7-(3-fluorophenyl)-3-(1,8-naphthyridin-2-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[7-(3-fluorophenyl)-3-(1,8-naphthyridin-2-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid (CID 176772445) is 4-[(1S)-1-[[7-(3-fluorophenyl)-3-(1,8-naphthyridin-2-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[7-(3-fluorophenyl)-3-(1,8-naphthyridin-2-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[7-(3-fluorophenyl)-3-(1,8-naphthyridin-2-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2cccc(F)c2)cc2cnc(Cc3ccc4cccnc4n3)n12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[7-(3-fluorophenyl)-3-(1,8-naphthyridin-2-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is RWAZMOKIIBLEAR-IBGZPJMESA-N. The full InChI is InChI=1S/C32H24FN5O3/c1-19(20-7-9-22(10-8-20)32(40)41)36-31(39)28-16-24(23-4-2-6-25(33)14-23)15-27-18-35-29(38(27)28)17-26-12-11-21-5-3-13-34-30(21)37-26/h2-16,18-19H,17H2,1H3,(H,36,39)(H,40,41)/t19-/m0/s1.
What are the key properties of 4-[(1S)-1-[[7-(3-fluorophenyl)-3-(1,8-naphthyridin-2-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[7-(3-fluorophenyl)-3-(1,8-naphthyridin-2-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 545.57 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[7-(3-fluorophenyl)-3-(1,8-naphthyridin-2-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176772445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).