1-methyl-6-[4-[2-[1-(morpholine-4-carbonyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile

C27H29F3N6O3 — CID 59410666

IUPAC1-methyl-6-[4-[2-[1-(morpholine-4-carbonyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
SMILESCn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(C(=O)N5CCOCC5)CC4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C27H29F3N6O3/c1-34-17-32-25-22(16-31)33-21(15-23(25)34)19-2-3-24(20(14-19)27(28,29)30)39-11-6-18-4-7-35(8-5-18)26(37)36-9-12-38-13-10-36/h2-3,14-15,17-18H,4-13H2,1H3
InChIKeyBLZPQBJVPOZDNE-UHFFFAOYSA-N
MW542.56 g/mol
LogP4.46
Rot. Bonds5

About 1-methyl-6-[4-[2-[1-(morpholine-4-carbonyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile

1-methyl-6-[4-[2-[1-(morpholine-4-carbonyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 59410666) has the molecular formula C27H29F3N6O3 and a molecular weight of 542.56 g/mol. Its IUPAC name is 1-methyl-6-[4-[2-[1-(morpholine-4-carbonyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-6-[4-[2-[1-(morpholine-4-carbonyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
PubChem CID59410666
Molecular FormulaC27H29F3N6O3
Molecular Weight542.56 g/mol
Exact Mass542.23
IUPAC Name1-methyl-6-[4-[2-[1-(morpholine-4-carbonyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
SMILESCn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(C(=O)N5CCOCC5)CC4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C27H29F3N6O3/c1-34-17-32-25-22(16-31)33-21(15-23(25)34)19-2-3-24(20(14-19)27(28,29)30)39-11-6-18-4-7-35(8-5-18)26(37)36-9-12-38-13-10-36/h2-3,14-15,17-18H,4-13H2,1H3
InChIKeyBLZPQBJVPOZDNE-UHFFFAOYSA-N
XLogP4.46
TPSA96.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-7-[2-(4,4-difluorocyclohexyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 25023791
1-[2-(4-Benzyl-phenoxy)-ethyl]-1H-imidazo[4,5-b]pyridine-5-carbonitrile
CID 11725669
6-(4-Ethoxy-3-(trifluoromethyl)phenyl)-3H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 16662142
6-(4-ethoxy-3-(trifluoromethyl)phenyl)-1-(2-morpholinoethyl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 17747162
1-(2-(dimethylamino)ethyl)-6-(4-ethoxy-3-(trifluoromethyl)phenyl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 17747164
6-(4-ethoxy-3-(trifluoromethyl)phenyl)-1-(3-morpholinopropyl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 17747165
1-(3-(dimethylamino)propyl)-6-(4-ethoxy-3-(trifluoromethyl)phenyl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 17747166
1-[2-(4-Benzyl-phenoxy)-ethyl]-1H-imidazo[4,5-c]pyridine
CID 18678176
3-[2-(4-Benzyl-phenoxy)-ethyl]-3H-imidazo[4,5-c]pyridine
CID 18678179
1-methyl-6-(4-(3-(pyrrolidin-1-yl)propoxy)-3-(trifluoromethyl)phenyl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 25204268
1-methyl-6-(4-(3-(4-methylpiperazin-1-yl)propoxy)-3-(trifluoromethyl)phenyl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 25204335
6-(4-(3-(4-ethylpiperazin-1-yl)propoxy)-3-(trifluoromethyl)phenyl)-1-methyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 25204336

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[4-[2-[1-(morpholine-4-carbonyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 1-methyl-6-[4-[2-[1-(morpholine-4-carbonyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile (CID 59410666) is 1-methyl-6-[4-[2-[1-(morpholine-4-carbonyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 1-methyl-6-[4-[2-[1-(morpholine-4-carbonyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 1-methyl-6-[4-[2-[1-(morpholine-4-carbonyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile is Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(C(=O)N5CCOCC5)CC4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 1-methyl-6-[4-[2-[1-(morpholine-4-carbonyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is BLZPQBJVPOZDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O3/c1-34-17-32-25-22(16-31)33-21(15-23(25)34)19-2-3-24(20(14-19)27(28,29)30)39-11-6-18-4-7-35(8-5-18)26(37)36-9-12-38-13-10-36/h2-3,14-15,17-18H,4-13H2,1H3.
What are the key properties of 1-methyl-6-[4-[2-[1-(morpholine-4-carbonyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
1-methyl-6-[4-[2-[1-(morpholine-4-carbonyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 542.56 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[4-[2-[1-(morpholine-4-carbonyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 59410666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).