5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid

C16H18F3N3O4 — CID 126505742

IUPAC5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid
SMILESCc1c(CNC(=O)OC(C)(C)C)ccc2c(C(=O)O)nc(C(F)(F)F)n12
InChIInChI=1S/C16H18F3N3O4/c1-8-9(7-20-14(25)26-15(2,3)4)5-6-10-11(12(23)24)21-13(22(8)10)16(17,18)19/h5-6H,7H2,1-4H3,(H,20,25)(H,23,24)
InChIKeyKSXCRBXZOAGHPJ-UHFFFAOYSA-N
MW373.33 g/mol
LogP3.38
Rot. Bonds3

About 5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid

5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid (PubChem CID 126505742) has the molecular formula C16H18F3N3O4 and a molecular weight of 373.33 g/mol. Its IUPAC name is 5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid
PubChem CID126505742
Molecular FormulaC16H18F3N3O4
Molecular Weight373.33 g/mol
Exact Mass373.12
IUPAC Name5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid
SMILESCc1c(CNC(=O)OC(C)(C)C)ccc2c(C(=O)O)nc(C(F)(F)F)n12
InChIInChI=1S/C16H18F3N3O4/c1-8-9(7-20-14(25)26-15(2,3)4)5-6-10-11(12(23)24)21-13(22(8)10)16(17,18)19/h5-6H,7H2,1-4H3,(H,20,25)(H,23,24)
InChIKeyKSXCRBXZOAGHPJ-UHFFFAOYSA-N
XLogP3.38
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 71781974
3-[4-(Trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carboxylic acid
CID 76314799
N-[(S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]-2-methyl-1,3a-diaza-3-indenecarboxamide
CID 95376486
Methyl 2-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetate
CID 10165873
2-[[2-[4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-propylimidazole-4-carbonyl]amino]acetic acid
CID 10186693
2-(1,3-Dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 22029792
2-[(4-Fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carboxylic acid
CID 44519284
7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid
CID 57518404
5-Methyl-3-(3-(trifluoromethyl)phenyl)imidazo[1,2-a]pyridine-2-carboxylic acid
CID 59496142
(R)-7-[3-tert-butoxycarbonylamino-4-(2,4,5-trifluoro-phenyl)-butyryl]-3-trifluoromethyl-5,6,7,8-tetrahydro-imidazo[1,5-a]pyrazine-1-carboxylic acid
CID 59548952
3-[4-(Trifluoromethyl)pyridin-3-yl]imidazo[1,5-a]pyridine-1-carboxylic acid
CID 59848497
3-ethyl-8-[2-(4-trifluoromethyl-phenyl)-ethyl]-5,6-dihydro-8H-imidazo[1,5-a]pyrazine-1,7-dicarboxylic acid 7-tert-butyl ester
CID 66734099

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid?
The IUPAC name of 5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid (CID 126505742) is 5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid.
What is the SMILES notation for 5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid?
The canonical SMILES for 5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid is Cc1c(CNC(=O)OC(C)(C)C)ccc2c(C(=O)O)nc(C(F)(F)F)n12.
What is the InChIKey of 5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid?
The InChIKey is KSXCRBXZOAGHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O4/c1-8-9(7-20-14(25)26-15(2,3)4)5-6-10-11(12(23)24)21-13(22(8)10)16(17,18)19/h5-6H,7H2,1-4H3,(H,20,25)(H,23,24).
What are the key properties of 5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid?
5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid has a molecular weight of 373.33 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid is sourced from PubChem (CID 126505742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).