2-[4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]acetonitrile

C24H20F3N3O3 — CID 167638180

IUPAC2-[4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]acetonitrile
SMILESCOc1cc(C2CC(=O)NC3=NCC=C32)ccc1OCc1ccc(CC#N)cc1C(F)(F)F
InChIInChI=1S/C24H20F3N3O3/c1-32-21-11-15(18-12-22(31)30-23-17(18)7-9-29-23)4-5-20(21)33-13-16-3-2-14(6-8-28)10-19(16)24(25,26)27/h2-5,7,10-11,18H,6,9,12-13H2,1H3,(H,29,30,31)
InChIKeyOTWPVJCCEJQFPW-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.30
Rot. Bonds6

About 2-[4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]acetonitrile

2-[4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 167638180) has the molecular formula C24H20F3N3O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is 2-[4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]acetonitrile
PubChem CID167638180
Molecular FormulaC24H20F3N3O3
Molecular Weight455.44 g/mol
Exact Mass455.15
IUPAC Name2-[4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]acetonitrile
SMILESCOc1cc(C2CC(=O)NC3=NCC=C32)ccc1OCc1ccc(CC#N)cc1C(F)(F)F
InChIInChI=1S/C24H20F3N3O3/c1-32-21-11-15(18-12-22(31)30-23-17(18)7-9-29-23)4-5-20(21)33-13-16-3-2-14(6-8-28)10-19(16)24(25,26)27/h2-5,7,10-11,18H,6,9,12-13H2,1H3,(H,29,30,31)
InChIKeyOTWPVJCCEJQFPW-UHFFFAOYSA-N
XLogP4.30
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]acetonitrile with MolForge

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Related Compounds

4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)benzaldehyde
CID 167666125
4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
CID 167614904
4-[4-[[4-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
CID 167649931
4-[4-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
CID 167589958
4-[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
CID 167622210
4-[4-(1-benzothiophen-7-ylmethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
CID 167638602
4-[4-[[4-(2-hydroxy-2-methylpropyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 163216572
7-[4-[[4-(2-hydroxyethyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,6,7-tetrahydropyrazolo[4,5-b]pyridin-5-one
CID 163216624
4-[3-methoxy-4-[[4-methoxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 163216618
4-[4-[[4-acetyl-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 163216679
4-[[2-methoxy-4-(6-oxo-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-4-yl)phenoxy]methyl]-N,N-dimethyl-3-(trifluoromethyl)benzamide
CID 163216676
7-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2,4,6,7-tetrahydrotriazolo[4,5-b]pyridin-5-one
CID 155466560

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]acetonitrile (CID 167638180) is 2-[4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]acetonitrile is COc1cc(C2CC(=O)NC3=NCC=C32)ccc1OCc1ccc(CC#N)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is OTWPVJCCEJQFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3/c1-32-21-11-15(18-12-22(31)30-23-17(18)7-9-29-23)4-5-20(21)33-13-16-3-2-14(6-8-28)10-19(16)24(25,26)27/h2-5,7,10-11,18H,6,9,12-13H2,1H3,(H,29,30,31).
What are the key properties of 2-[4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]acetonitrile?
2-[4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 455.44 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 167638180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).