2-[3-[(S)-cyclobutyl-(4-methyl-1H-pyrazol-5-yl)methyl]cyclohexyl]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C29H38F3N5O2 — CID 178155716

IUPAC2-[3-[(S)-cyclobutyl-(4-methyl-1H-pyrazol-5-yl)methyl]cyclohexyl]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCc1cn[nH]c1[C@@H](C1CCC1)C1CCCC(n2cc3c(C(F)(F)F)cc(CN4CCO[C@H](C)C4)cn3c2=O)C1
InChIInChI=1S/C29H38F3N5O2/c1-18-13-33-34-27(18)26(21-5-3-6-21)22-7-4-8-23(12-22)36-17-25-24(29(30,31)32)11-20(16-37(25)28(36)38)15-35-9-10-39-19(2)14-35/h11,13,16-17,19,21-23,26H,3-10,12,14-15H2,1-2H3,(H,33,34)/t19-,22?,23?,26+/m1/s1
InChIKeyRDALJPRXSATMSB-YVTVTNRGSA-N
MW545.65 g/mol
LogP5.69
Rot. Bonds6

About 2-[3-[(S)-cyclobutyl-(4-methyl-1H-pyrazol-5-yl)methyl]cyclohexyl]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

2-[3-[(S)-cyclobutyl-(4-methyl-1H-pyrazol-5-yl)methyl]cyclohexyl]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 178155716) has the molecular formula C29H38F3N5O2 and a molecular weight of 545.65 g/mol. Its IUPAC name is 2-[3-[(S)-cyclobutyl-(4-methyl-1H-pyrazol-5-yl)methyl]cyclohexyl]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[(S)-cyclobutyl-(4-methyl-1H-pyrazol-5-yl)methyl]cyclohexyl]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID178155716
Molecular FormulaC29H38F3N5O2
Molecular Weight545.65 g/mol
Exact Mass545.30
IUPAC Name2-[3-[(S)-cyclobutyl-(4-methyl-1H-pyrazol-5-yl)methyl]cyclohexyl]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCc1cn[nH]c1[C@@H](C1CCC1)C1CCCC(n2cc3c(C(F)(F)F)cc(CN4CCO[C@H](C)C4)cn3c2=O)C1
InChIInChI=1S/C29H38F3N5O2/c1-18-13-33-34-27(18)26(21-5-3-6-21)22-7-4-8-23(12-22)36-17-25-24(29(30,31)32)11-20(16-37(25)28(36)38)15-35-9-10-39-19(2)14-35/h11,13,16-17,19,21-23,26H,3-10,12,14-15H2,1-2H3,(H,33,34)/t19-,22?,23?,26+/m1/s1
InChIKeyRDALJPRXSATMSB-YVTVTNRGSA-N
XLogP5.69
TPSA67.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(S)-cyclobutyl-(4-methyl-1H-pyrazol-5-yl)methyl]cyclohexyl]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 2-[3-[(S)-cyclobutyl-(4-methyl-1H-pyrazol-5-yl)methyl]cyclohexyl]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 178155716) is 2-[3-[(S)-cyclobutyl-(4-methyl-1H-pyrazol-5-yl)methyl]cyclohexyl]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 2-[3-[(S)-cyclobutyl-(4-methyl-1H-pyrazol-5-yl)methyl]cyclohexyl]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 2-[3-[(S)-cyclobutyl-(4-methyl-1H-pyrazol-5-yl)methyl]cyclohexyl]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is Cc1cn[nH]c1[C@@H](C1CCC1)C1CCCC(n2cc3c(C(F)(F)F)cc(CN4CCO[C@H](C)C4)cn3c2=O)C1.
What is the InChIKey of 2-[3-[(S)-cyclobutyl-(4-methyl-1H-pyrazol-5-yl)methyl]cyclohexyl]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is RDALJPRXSATMSB-YVTVTNRGSA-N. The full InChI is InChI=1S/C29H38F3N5O2/c1-18-13-33-34-27(18)26(21-5-3-6-21)22-7-4-8-23(12-22)36-17-25-24(29(30,31)32)11-20(16-37(25)28(36)38)15-35-9-10-39-19(2)14-35/h11,13,16-17,19,21-23,26H,3-10,12,14-15H2,1-2H3,(H,33,34)/t19-,22?,23?,26+/m1/s1.
What are the key properties of 2-[3-[(S)-cyclobutyl-(4-methyl-1H-pyrazol-5-yl)methyl]cyclohexyl]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
2-[3-[(S)-cyclobutyl-(4-methyl-1H-pyrazol-5-yl)methyl]cyclohexyl]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 545.65 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(S)-cyclobutyl-(4-methyl-1H-pyrazol-5-yl)methyl]cyclohexyl]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 178155716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).