2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-(thiazinan-2-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C27H29F3N6OS — CID 166078795

IUPAC2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-(thiazinan-2-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCn1cnnc1C(c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCCCS4)cn3c2=O)c1)C1CCC1
InChIInChI=1S/C27H29F3N6OS/c1-33-17-31-32-25(33)24(19-6-4-7-19)20-8-5-9-21(13-20)35-16-23-22(27(28,29)30)12-18(15-36(23)26(35)37)14-34-10-2-3-11-38-34/h5,8-9,12-13,15-17,19,24H,2-4,6-7,10-11,14H2,1H3
InChIKeyKPXWMMDTJTUUFW-UHFFFAOYSA-N
MW542.63 g/mol
LogP5.41
Rot. Bonds6

About 2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-(thiazinan-2-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-(thiazinan-2-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 166078795) has the molecular formula C27H29F3N6OS and a molecular weight of 542.63 g/mol. Its IUPAC name is 2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-(thiazinan-2-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-(thiazinan-2-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID166078795
Molecular FormulaC27H29F3N6OS
Molecular Weight542.63 g/mol
Exact Mass542.21
IUPAC Name2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-(thiazinan-2-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCn1cnnc1C(c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCCCS4)cn3c2=O)c1)C1CCC1
InChIInChI=1S/C27H29F3N6OS/c1-33-17-31-32-25(33)24(19-6-4-7-19)20-8-5-9-21(13-20)35-16-23-22(27(28,29)30)12-18(15-36(23)26(35)37)14-34-10-2-3-11-38-34/h5,8-9,12-13,15-17,19,24H,2-4,6-7,10-11,14H2,1H3
InChIKeyKPXWMMDTJTUUFW-UHFFFAOYSA-N
XLogP5.41
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 124055838

Frequently Asked Questions

What is the IUPAC name of 2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-(thiazinan-2-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-(thiazinan-2-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 166078795) is 2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-(thiazinan-2-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-(thiazinan-2-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-(thiazinan-2-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is Cn1cnnc1C(c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCCCS4)cn3c2=O)c1)C1CCC1.
What is the InChIKey of 2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-(thiazinan-2-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is KPXWMMDTJTUUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6OS/c1-33-17-31-32-25(33)24(19-6-4-7-19)20-8-5-9-21(13-20)35-16-23-22(27(28,29)30)12-18(15-36(23)26(35)37)14-34-10-2-3-11-38-34/h5,8-9,12-13,15-17,19,24H,2-4,6-7,10-11,14H2,1H3.
What are the key properties of 2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-(thiazinan-2-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-(thiazinan-2-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 542.63 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-(thiazinan-2-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 166078795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).