1-(2,6-diethylphenyl)-3-(6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydropyrrolo[3,4-c]pyridine

C29H29F3N6 — CID 142488463

IUPAC1-(2,6-diethylphenyl)-3-(6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydropyrrolo[3,4-c]pyridine
SMILESCCc1cccc(CC)c1-c1[nH]c(C2=CCNc3[nH]ccc32)c2c1CCN(c1ncc(C(F)(F)F)cn1)C2
InChIInChI=1S/C29H29F3N6/c1-3-17-6-5-7-18(4-2)24(17)26-21-10-13-38(28-35-14-19(15-36-28)29(30,31)32)16-23(21)25(37-26)20-8-11-33-27-22(20)9-12-34-27/h5-9,12,14-15,33-34,37H,3-4,10-11,13,16H2,1-2H3
InChIKeyDLLOUGCYJAEKPC-UHFFFAOYSA-N
MW518.59 g/mol
LogP6.36
Rot. Bonds5

About 1-(2,6-diethylphenyl)-3-(6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydropyrrolo[3,4-c]pyridine

1-(2,6-diethylphenyl)-3-(6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydropyrrolo[3,4-c]pyridine (PubChem CID 142488463) has the molecular formula C29H29F3N6 and a molecular weight of 518.59 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-3-(6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydropyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-3-(6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydropyrrolo[3,4-c]pyridine
PubChem CID142488463
Molecular FormulaC29H29F3N6
Molecular Weight518.59 g/mol
Exact Mass518.24
IUPAC Name1-(2,6-diethylphenyl)-3-(6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydropyrrolo[3,4-c]pyridine
SMILESCCc1cccc(CC)c1-c1[nH]c(C2=CCNc3[nH]ccc32)c2c1CCN(c1ncc(C(F)(F)F)cn1)C2
InChIInChI=1S/C29H29F3N6/c1-3-17-6-5-7-18(4-2)24(17)26-21-10-13-38(28-35-14-19(15-36-28)29(30,31)32)16-23(21)25(37-26)20-8-11-33-27-22(20)9-12-34-27/h5-9,12,14-15,33-34,37H,3-4,10-11,13,16H2,1-2H3
InChIKeyDLLOUGCYJAEKPC-UHFFFAOYSA-N
XLogP6.36
TPSA72.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(2,6-diethylphenyl)-3-(6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydropyrrolo[3,4-c]pyridine 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 1-(2,6-diethylphenyl)-3-(6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydropyrrolo[3,4-c]pyridine?
The IUPAC name of 1-(2,6-diethylphenyl)-3-(6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydropyrrolo[3,4-c]pyridine (CID 142488463) is 1-(2,6-diethylphenyl)-3-(6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydropyrrolo[3,4-c]pyridine.
What is the SMILES notation for 1-(2,6-diethylphenyl)-3-(6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydropyrrolo[3,4-c]pyridine?
The canonical SMILES for 1-(2,6-diethylphenyl)-3-(6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydropyrrolo[3,4-c]pyridine is CCc1cccc(CC)c1-c1[nH]c(C2=CCNc3[nH]ccc32)c2c1CCN(c1ncc(C(F)(F)F)cn1)C2.
What is the InChIKey of 1-(2,6-diethylphenyl)-3-(6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydropyrrolo[3,4-c]pyridine?
The InChIKey is DLLOUGCYJAEKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6/c1-3-17-6-5-7-18(4-2)24(17)26-21-10-13-38(28-35-14-19(15-36-28)29(30,31)32)16-23(21)25(37-26)20-8-11-33-27-22(20)9-12-34-27/h5-9,12,14-15,33-34,37H,3-4,10-11,13,16H2,1-2H3.
What are the key properties of 1-(2,6-diethylphenyl)-3-(6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydropyrrolo[3,4-c]pyridine?
1-(2,6-diethylphenyl)-3-(6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydropyrrolo[3,4-c]pyridine has a molecular weight of 518.59 g/mol, XLogP of 6.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-3-(6,7-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,4,6,7-tetrahydropyrrolo[3,4-c]pyridine is sourced from PubChem (CID 142488463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).