2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazaspiro[4.6]undecan-3-yl)methyl]phenyl]-6-[(1S)-1-[(2R)-2-methylmorpholin-4-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C35H47F3N6O2 — CID 167186515

IUPAC2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazaspiro[4.6]undecan-3-yl)methyl]phenyl]-6-[(1S)-1-[(2R)-2-methylmorpholin-4-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESC[C@@H]1CN([C@@H](C)c2cc(C(F)(F)F)c3cn(-c4cccc([C@H](C5CCC5)C5NNC6(CCCCCC6)N5C)c4)c(=O)n3c2)CCO1
InChIInChI=1S/C35H47F3N6O2/c1-23-20-42(16-17-46-23)24(2)27-19-29(35(36,37)38)30-22-43(33(45)44(30)21-27)28-13-9-12-26(18-28)31(25-10-8-11-25)32-39-40-34(41(32)3)14-6-4-5-7-15-34/h9,12-13,18-19,21-25,31-32,39-40H,4-8,10-11,14-17,20H2,1-3H3/t23-,24+,31+,32?/m1/s1
InChIKeyDEEAFQRHTFJSKN-UJYJFEGWSA-N
MW640.80 g/mol
LogP6.19
Rot. Bonds6

About 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazaspiro[4.6]undecan-3-yl)methyl]phenyl]-6-[(1S)-1-[(2R)-2-methylmorpholin-4-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazaspiro[4.6]undecan-3-yl)methyl]phenyl]-6-[(1S)-1-[(2R)-2-methylmorpholin-4-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 167186515) has the molecular formula C35H47F3N6O2 and a molecular weight of 640.80 g/mol. Its IUPAC name is 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazaspiro[4.6]undecan-3-yl)methyl]phenyl]-6-[(1S)-1-[(2R)-2-methylmorpholin-4-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazaspiro[4.6]undecan-3-yl)methyl]phenyl]-6-[(1S)-1-[(2R)-2-methylmorpholin-4-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID167186515
Molecular FormulaC35H47F3N6O2
Molecular Weight640.80 g/mol
Exact Mass640.37
IUPAC Name2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazaspiro[4.6]undecan-3-yl)methyl]phenyl]-6-[(1S)-1-[(2R)-2-methylmorpholin-4-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESC[C@@H]1CN([C@@H](C)c2cc(C(F)(F)F)c3cn(-c4cccc([C@H](C5CCC5)C5NNC6(CCCCCC6)N5C)c4)c(=O)n3c2)CCO1
InChIInChI=1S/C35H47F3N6O2/c1-23-20-42(16-17-46-23)24(2)27-19-29(35(36,37)38)30-22-43(33(45)44(30)21-27)28-13-9-12-26(18-28)31(25-10-8-11-25)32-39-40-34(41(32)3)14-6-4-5-7-15-34/h9,12-13,18-19,21-25,31-32,39-40H,4-8,10-11,14-17,20H2,1-3H3/t23-,24+,31+,32?/m1/s1
InChIKeyDEEAFQRHTFJSKN-UJYJFEGWSA-N
XLogP6.19
TPSA66.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.80
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazaspiro[4.6]undecan-3-yl)methyl]phenyl]-6-[(1S)-1-[(2R)-2-methylmorpholin-4-yl]ethyl]-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-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazaspiro[4.6]undecan-3-yl)methyl]phenyl]-6-[(1S)-1-[(2R)-2-methylmorpholin-4-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazaspiro[4.6]undecan-3-yl)methyl]phenyl]-6-[(1S)-1-[(2R)-2-methylmorpholin-4-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 167186515) is 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazaspiro[4.6]undecan-3-yl)methyl]phenyl]-6-[(1S)-1-[(2R)-2-methylmorpholin-4-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazaspiro[4.6]undecan-3-yl)methyl]phenyl]-6-[(1S)-1-[(2R)-2-methylmorpholin-4-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazaspiro[4.6]undecan-3-yl)methyl]phenyl]-6-[(1S)-1-[(2R)-2-methylmorpholin-4-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is C[C@@H]1CN([C@@H](C)c2cc(C(F)(F)F)c3cn(-c4cccc([C@H](C5CCC5)C5NNC6(CCCCCC6)N5C)c4)c(=O)n3c2)CCO1.
What is the InChIKey of 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazaspiro[4.6]undecan-3-yl)methyl]phenyl]-6-[(1S)-1-[(2R)-2-methylmorpholin-4-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is DEEAFQRHTFJSKN-UJYJFEGWSA-N. The full InChI is InChI=1S/C35H47F3N6O2/c1-23-20-42(16-17-46-23)24(2)27-19-29(35(36,37)38)30-22-43(33(45)44(30)21-27)28-13-9-12-26(18-28)31(25-10-8-11-25)32-39-40-34(41(32)3)14-6-4-5-7-15-34/h9,12-13,18-19,21-25,31-32,39-40H,4-8,10-11,14-17,20H2,1-3H3/t23-,24+,31+,32?/m1/s1.
What are the key properties of 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazaspiro[4.6]undecan-3-yl)methyl]phenyl]-6-[(1S)-1-[(2R)-2-methylmorpholin-4-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazaspiro[4.6]undecan-3-yl)methyl]phenyl]-6-[(1S)-1-[(2R)-2-methylmorpholin-4-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 640.80 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazaspiro[4.6]undecan-3-yl)methyl]phenyl]-6-[(1S)-1-[(2R)-2-methylmorpholin-4-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 167186515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).