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

C27H35F3N6OS — CID 167186351

IUPAC2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]thiolan-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESC[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cn(C4CSC([C@@H](c5nncn5C)C5CCC5)C4)c(=O)n3c2)C1
InChIInChI=1S/C27H35F3N6OS/c1-17-5-4-8-34(11-17)12-18-9-21(27(28,29)30)22-14-35(26(37)36(22)13-18)20-10-23(38-15-20)24(19-6-3-7-19)25-32-31-16-33(25)2/h9,13-14,16-17,19-20,23-24H,3-8,10-12,15H2,1-2H3/t17-,20?,23?,24-/m0/s1
InChIKeyBWGMXTPNIISJGP-KQXBJAGKSA-N
MW548.68 g/mol
LogP5.11
Rot. Bonds6

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

2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]thiolan-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 167186351) has the molecular formula C27H35F3N6OS and a molecular weight of 548.68 g/mol. Its IUPAC name is 2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]thiolan-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]thiolan-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID167186351
Molecular FormulaC27H35F3N6OS
Molecular Weight548.68 g/mol
Exact Mass548.25
IUPAC Name2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]thiolan-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESC[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cn(C4CSC([C@@H](c5nncn5C)C5CCC5)C4)c(=O)n3c2)C1
InChIInChI=1S/C27H35F3N6OS/c1-17-5-4-8-34(11-17)12-18-9-21(27(28,29)30)22-14-35(26(37)36(22)13-18)20-10-23(38-15-20)24(19-6-3-7-19)25-32-31-16-33(25)2/h9,13-14,16-17,19-20,23-24H,3-8,10-12,15H2,1-2H3/t17-,20?,23?,24-/m0/s1
InChIKeyBWGMXTPNIISJGP-KQXBJAGKSA-N
XLogP5.11
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]thiolan-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]thiolan-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 167186351) is 2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]thiolan-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]thiolan-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]thiolan-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cn(C4CSC([C@@H](c5nncn5C)C5CCC5)C4)c(=O)n3c2)C1.
What is the InChIKey of 2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]thiolan-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is BWGMXTPNIISJGP-KQXBJAGKSA-N. The full InChI is InChI=1S/C27H35F3N6OS/c1-17-5-4-8-34(11-17)12-18-9-21(27(28,29)30)22-14-35(26(37)36(22)13-18)20-10-23(38-15-20)24(19-6-3-7-19)25-32-31-16-33(25)2/h9,13-14,16-17,19-20,23-24H,3-8,10-12,15H2,1-2H3/t17-,20?,23?,24-/m0/s1.
What are the key properties of 2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]thiolan-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]thiolan-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 548.68 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]thiolan-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 167186351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).