2-[3-[(R)-(3-methyliodanuidylcyclobutyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C30H41F3IN6O- — CID 178155886

About 2-[3-[(R)-(3-methyliodanuidylcyclobutyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

2-[3-[(R)-(3-methyliodanuidylcyclobutyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 178155886) has the molecular formula C30H41F3IN6O- and a molecular weight of 685.60 g/mol. Its IUPAC name is 2-[3-[(R)-(3-methyliodanuidylcyclobutyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

• Compound Name: 2-[3-[(R)-(3-methyliodanuidylcyclobutyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
• PubChem CID: 178155886
• Molecular Formula: C30H41F3IN6O-
• Molecular Weight: 685.60 g/mol
• Exact Mass: 685.23
• IUPAC Name: 2-[3-[(R)-(3-methyliodanuidylcyclobutyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
• SMILES: C[I-]C1CC([C@H](c2nncn2C)C2CCCC(n3cc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)C2)C1
• InChI: InChI=1S/C30H41F3IN6O/c1-19-6-5-9-38(14-19)15-20-10-25(30(31,32)33)26-17-39(29(41)40(26)16-20)24-8-4-7-21(13-24)27(22-11-23(12-22)34-2)28-36-35-18-37(28)3/h10,16-19,21-24,27H,4-9,11-15H2,1-3H3/q-1/t19-,21?,22?,23?,24?,27+/m0/s1
• InChIKey: PWPSZYBQUIYIRM-WIIOLWFKSA-N
• XLogP: 2.49
• TPSA: 60.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.60
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(R)-(3-methyliodanuidylcyclobutyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

The IUPAC name of 2-[3-[(R)-(3-methyliodanuidylcyclobutyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 178155886) is 2-[3-[(R)-(3-methyliodanuidylcyclobutyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

What is the SMILES notation for 2-[3-[(R)-(3-methyliodanuidylcyclobutyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

The canonical SMILES for 2-[3-[(R)-(3-methyliodanuidylcyclobutyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is C[I-]C1CC([C@H](c2nncn2C)C2CCCC(n3cc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)C2)C1.

What is the InChIKey of 2-[3-[(R)-(3-methyliodanuidylcyclobutyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

The InChIKey is PWPSZYBQUIYIRM-WIIOLWFKSA-N. The full InChI is InChI=1S/C30H41F3IN6O/c1-19-6-5-9-38(14-19)15-20-10-25(30(31,32)33)26-17-39(29(41)40(26)16-20)24-8-4-7-21(13-24)27(22-11-23(12-22)34-2)28-36-35-18-37(28)3/h10,16-19,21-24,27H,4-9,11-15H2,1-3H3/q-1/t19-,21?,22?,23?,24?,27+/m0/s1.

What are the key properties of 2-[3-[(R)-(3-methyliodanuidylcyclobutyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

2-[3-[(R)-(3-methyliodanuidylcyclobutyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 685.60 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(R)-(3-methyliodanuidylcyclobutyl)-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 178155886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).