6-[(1R)-1-(4-fluoropiperidin-1-yl)ethyl]-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C29H38F4N6O2 — CID 167186455

IUPAC6-[(1R)-1-(4-fluoropiperidin-1-yl)ethyl]-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCOC1CC(c2nncn2C)(C2CCCC(n3cc4c(C(F)(F)F)cc([C@@H](C)N5CCC(F)CC5)cn4c3=O)C2)C1
InChIInChI=1S/C29H38F4N6O2/c1-18(37-9-7-21(30)8-10-37)19-11-24(29(31,32)33)25-16-38(27(40)39(25)15-19)22-6-4-5-20(12-22)28(13-23(14-28)41-3)26-35-34-17-36(26)2/h11,15-18,20-23H,4-10,12-14H2,1-3H3/t18-,20?,22?,23?,28?/m1/s1
InChIKeyDRNZWUKIRKQLFS-ZHANHMQCSA-N
MW578.66 g/mol
LogP5.22
Rot. Bonds6

About 6-[(1R)-1-(4-fluoropiperidin-1-yl)ethyl]-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

6-[(1R)-1-(4-fluoropiperidin-1-yl)ethyl]-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 167186455) has the molecular formula C29H38F4N6O2 and a molecular weight of 578.66 g/mol. Its IUPAC name is 6-[(1R)-1-(4-fluoropiperidin-1-yl)ethyl]-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name6-[(1R)-1-(4-fluoropiperidin-1-yl)ethyl]-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID167186455
Molecular FormulaC29H38F4N6O2
Molecular Weight578.66 g/mol
Exact Mass578.30
IUPAC Name6-[(1R)-1-(4-fluoropiperidin-1-yl)ethyl]-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCOC1CC(c2nncn2C)(C2CCCC(n3cc4c(C(F)(F)F)cc([C@@H](C)N5CCC(F)CC5)cn4c3=O)C2)C1
InChIInChI=1S/C29H38F4N6O2/c1-18(37-9-7-21(30)8-10-37)19-11-24(29(31,32)33)25-16-38(27(40)39(25)15-19)22-6-4-5-20(12-22)28(13-23(14-28)41-3)26-35-34-17-36(26)2/h11,15-18,20-23H,4-10,12-14H2,1-3H3/t18-,20?,22?,23?,28?/m1/s1
InChIKeyDRNZWUKIRKQLFS-ZHANHMQCSA-N
XLogP5.22
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-(4-fluoropiperidin-1-yl)ethyl]-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 6-[(1R)-1-(4-fluoropiperidin-1-yl)ethyl]-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 167186455) is 6-[(1R)-1-(4-fluoropiperidin-1-yl)ethyl]-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 6-[(1R)-1-(4-fluoropiperidin-1-yl)ethyl]-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 6-[(1R)-1-(4-fluoropiperidin-1-yl)ethyl]-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is COC1CC(c2nncn2C)(C2CCCC(n3cc4c(C(F)(F)F)cc([C@@H](C)N5CCC(F)CC5)cn4c3=O)C2)C1.
What is the InChIKey of 6-[(1R)-1-(4-fluoropiperidin-1-yl)ethyl]-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is DRNZWUKIRKQLFS-ZHANHMQCSA-N. The full InChI is InChI=1S/C29H38F4N6O2/c1-18(37-9-7-21(30)8-10-37)19-11-24(29(31,32)33)25-16-38(27(40)39(25)15-19)22-6-4-5-20(12-22)28(13-23(14-28)41-3)26-35-34-17-36(26)2/h11,15-18,20-23H,4-10,12-14H2,1-3H3/t18-,20?,22?,23?,28?/m1/s1.
What are the key properties of 6-[(1R)-1-(4-fluoropiperidin-1-yl)ethyl]-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
6-[(1R)-1-(4-fluoropiperidin-1-yl)ethyl]-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 578.66 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-(4-fluoropiperidin-1-yl)ethyl]-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 167186455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).