2-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]acetic acid

C26H37F3N6O3 — CID 171753121

IUPAC2-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1cc(C(F)(F)F)c2cn(C3CCCC([C@@H](C4CCC4)C4NNCN4C)C3)c(=O)n2c1
InChIInChI=1S/C26H37F3N6O3/c1-32(14-22(36)37)11-16-9-20(26(27,28)29)21-13-34(25(38)35(21)12-16)19-8-4-7-18(10-19)23(17-5-3-6-17)24-31-30-15-33(24)2/h9,12-13,17-19,23-24,30-31H,3-8,10-11,14-15H2,1-2H3,(H,36,37)/t18?,19?,23-,24?/m1/s1
InChIKeyKEFGPHYCRQQWDJ-DTNBKYGISA-N
MW538.62 g/mol
LogP3.11
Rot. Bonds8

About 2-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]acetic acid

2-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]acetic acid (PubChem CID 171753121) has the molecular formula C26H37F3N6O3 and a molecular weight of 538.62 g/mol. Its IUPAC name is 2-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]acetic acid
PubChem CID171753121
Molecular FormulaC26H37F3N6O3
Molecular Weight538.62 g/mol
Exact Mass538.29
IUPAC Name2-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1cc(C(F)(F)F)c2cn(C3CCCC([C@@H](C4CCC4)C4NNCN4C)C3)c(=O)n2c1
InChIInChI=1S/C26H37F3N6O3/c1-32(14-22(36)37)11-16-9-20(26(27,28)29)21-13-34(25(38)35(21)12-16)19-8-4-7-18(10-19)23(17-5-3-6-17)24-31-30-15-33(24)2/h9,12-13,17-19,23-24,30-31H,3-8,10-11,14-15H2,1-2H3,(H,36,37)/t18?,19?,23-,24?/m1/s1
InChIKeyKEFGPHYCRQQWDJ-DTNBKYGISA-N
XLogP3.11
TPSA94.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]acetic acid (CID 171753121) is 2-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]acetic acid is CN(CC(=O)O)Cc1cc(C(F)(F)F)c2cn(C3CCCC([C@@H](C4CCC4)C4NNCN4C)C3)c(=O)n2c1.
What is the InChIKey of 2-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]acetic acid?
The InChIKey is KEFGPHYCRQQWDJ-DTNBKYGISA-N. The full InChI is InChI=1S/C26H37F3N6O3/c1-32(14-22(36)37)11-16-9-20(26(27,28)29)21-13-34(25(38)35(21)12-16)19-8-4-7-18(10-19)23(17-5-3-6-17)24-31-30-15-33(24)2/h9,12-13,17-19,23-24,30-31H,3-8,10-11,14-15H2,1-2H3,(H,36,37)/t18?,19?,23-,24?/m1/s1.
What are the key properties of 2-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]acetic acid?
2-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]acetic acid has a molecular weight of 538.62 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]acetic acid is sourced from PubChem (CID 171753121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).