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

C20H18F3N5OS — CID 171752754

IUPAC2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCn1cnnc1[C@H](c1cc(-n2cc3c(C(F)(F)F)cccn3c2=O)cs1)C1CCC1
InChIInChI=1S/C20H18F3N5OS/c1-26-11-24-25-18(26)17(12-4-2-5-12)16-8-13(10-30-16)28-9-15-14(20(21,22)23)6-3-7-27(15)19(28)29/h3,6-12,17H,2,4-5H2,1H3/t17-/m0/s1
InChIKeyKSZXKJNWJMREIX-KRWDZBQOSA-N
MW433.46 g/mol
LogP4.23
Rot. Bonds4

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

2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 171752754) has the molecular formula C20H18F3N5OS and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]thiophen-3-yl]-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]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID171752754
Molecular FormulaC20H18F3N5OS
Molecular Weight433.46 g/mol
Exact Mass433.12
IUPAC Name2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCn1cnnc1[C@H](c1cc(-n2cc3c(C(F)(F)F)cccn3c2=O)cs1)C1CCC1
InChIInChI=1S/C20H18F3N5OS/c1-26-11-24-25-18(26)17(12-4-2-5-12)16-8-13(10-30-16)28-9-15-14(20(21,22)23)6-3-7-27(15)19(28)29/h3,6-12,17H,2,4-5H2,1H3/t17-/m0/s1
InChIKeyKSZXKJNWJMREIX-KRWDZBQOSA-N
XLogP4.23
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one with MolForge

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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]thiophen-3-yl]-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]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 171752754) is 2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]thiophen-3-yl]-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]thiophen-3-yl]-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]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is Cn1cnnc1[C@H](c1cc(-n2cc3c(C(F)(F)F)cccn3c2=O)cs1)C1CCC1.
What is the InChIKey of 2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is KSZXKJNWJMREIX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18F3N5OS/c1-26-11-24-25-18(26)17(12-4-2-5-12)16-8-13(10-30-16)28-9-15-14(20(21,22)23)6-3-7-27(15)19(28)29/h3,6-12,17H,2,4-5H2,1H3/t17-/m0/s1.
What are the key properties of 2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 433.46 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 171752754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).