2-[2,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline

C26H24F3N3O — CID 67142140

IUPAC2-[2,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline
SMILESCc1c(C)n(Cc2ccc(OC(F)(F)F)cc2)c2c(N3CCc4ccccc4C3)nccc12
InChIInChI=1S/C26H24F3N3O/c1-17-18(2)32(15-19-7-9-22(10-8-19)33-26(27,28)29)24-23(17)11-13-30-25(24)31-14-12-20-5-3-4-6-21(20)16-31/h3-11,13H,12,14-16H2,1-2H3
InChIKeyGQYBDMKQYDSHRM-UHFFFAOYSA-N
MW451.49 g/mol
LogP6.16
Rot. Bonds4

About 2-[2,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline

2-[2,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 67142140) has the molecular formula C26H24F3N3O and a molecular weight of 451.49 g/mol. Its IUPAC name is 2-[2,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[2,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID67142140
Molecular FormulaC26H24F3N3O
Molecular Weight451.49 g/mol
Exact Mass451.19
IUPAC Name2-[2,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline
SMILESCc1c(C)n(Cc2ccc(OC(F)(F)F)cc2)c2c(N3CCc4ccccc4C3)nccc12
InChIInChI=1S/C26H24F3N3O/c1-17-18(2)32(15-19-7-9-22(10-8-19)33-26(27,28)29)24-23(17)11-13-30-25(24)31-14-12-20-5-3-4-6-21(20)16-31/h3-11,13H,12,14-16H2,1-2H3
InChIKeyGQYBDMKQYDSHRM-UHFFFAOYSA-N
XLogP6.16
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[2,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline (CID 67142140) is 2-[2,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[2,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[2,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline is Cc1c(C)n(Cc2ccc(OC(F)(F)F)cc2)c2c(N3CCc4ccccc4C3)nccc12.
What is the InChIKey of 2-[2,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is GQYBDMKQYDSHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O/c1-17-18(2)32(15-19-7-9-22(10-8-19)33-26(27,28)29)24-23(17)11-13-30-25(24)31-14-12-20-5-3-4-6-21(20)16-31/h3-11,13H,12,14-16H2,1-2H3.
What are the key properties of 2-[2,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline?
2-[2,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 451.49 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 67142140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).