3-[1-(2-chloro-4-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-methyl-1,8-naphthyridine;2,2,2-trifluoroacetic acid

C26H22ClF3N4O2 — CID 44529966

IUPAC3-[1-(2-chloro-4-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-methyl-1,8-naphthyridine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2CCc3c(-c4cc5cccnc5nc4C)cc(C)nc32)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H21ClN4.C2HF3O2/c1-14-6-7-22(21(25)11-14)29-10-8-18-20(12-15(2)27-24(18)29)19-13-17-5-4-9-26-23(17)28-16(19)3;3-2(4,5)1(6)7/h4-7,9,11-13H,8,10H2,1-3H3;(H,6,7)
InChIKeyBVOZLYHXCNQNDE-UHFFFAOYSA-N
MW514.94 g/mol
LogP6.60
Rot. Bonds2

About 3-[1-(2-chloro-4-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-methyl-1,8-naphthyridine;2,2,2-trifluoroacetic acid

3-[1-(2-chloro-4-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-methyl-1,8-naphthyridine;2,2,2-trifluoroacetic acid (PubChem CID 44529966) has the molecular formula C26H22ClF3N4O2 and a molecular weight of 514.94 g/mol. Its IUPAC name is 3-[1-(2-chloro-4-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-methyl-1,8-naphthyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[1-(2-chloro-4-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-methyl-1,8-naphthyridine;2,2,2-trifluoroacetic acid
PubChem CID44529966
Molecular FormulaC26H22ClF3N4O2
Molecular Weight514.94 g/mol
Exact Mass514.14
IUPAC Name3-[1-(2-chloro-4-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-methyl-1,8-naphthyridine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2CCc3c(-c4cc5cccnc5nc4C)cc(C)nc32)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H21ClN4.C2HF3O2/c1-14-6-7-22(21(25)11-14)29-10-8-18-20(12-15(2)27-24(18)29)19-13-17-5-4-9-26-23(17)28-16(19)3;3-2(4,5)1(6)7/h4-7,9,11-13H,8,10H2,1-3H3;(H,6,7)
InChIKeyBVOZLYHXCNQNDE-UHFFFAOYSA-N
XLogP6.60
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.94
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 3-[1-(2-chloro-4-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-methyl-1,8-naphthyridine;2,2,2-trifluoroacetic acid 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 3-[1-(2-chloro-4-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-methyl-1,8-naphthyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[1-(2-chloro-4-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-methyl-1,8-naphthyridine;2,2,2-trifluoroacetic acid (CID 44529966) is 3-[1-(2-chloro-4-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-methyl-1,8-naphthyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[1-(2-chloro-4-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-methyl-1,8-naphthyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[1-(2-chloro-4-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-methyl-1,8-naphthyridine;2,2,2-trifluoroacetic acid is Cc1ccc(N2CCc3c(-c4cc5cccnc5nc4C)cc(C)nc32)c(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[1-(2-chloro-4-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-methyl-1,8-naphthyridine;2,2,2-trifluoroacetic acid?
The InChIKey is BVOZLYHXCNQNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4.C2HF3O2/c1-14-6-7-22(21(25)11-14)29-10-8-18-20(12-15(2)27-24(18)29)19-13-17-5-4-9-26-23(17)28-16(19)3;3-2(4,5)1(6)7/h4-7,9,11-13H,8,10H2,1-3H3;(H,6,7).
What are the key properties of 3-[1-(2-chloro-4-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-methyl-1,8-naphthyridine;2,2,2-trifluoroacetic acid?
3-[1-(2-chloro-4-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-methyl-1,8-naphthyridine;2,2,2-trifluoroacetic acid has a molecular weight of 514.94 g/mol, XLogP of 6.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloro-4-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-methyl-1,8-naphthyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).