5-methyl-3-N-[2-methyl-3-(trifluoromethyl)phenyl]-7-N-(oxan-4-ylmethyl)-5H-cyclopenta[c]pyridine-3,7-diamine

C23H26F3N3O — CID 142877752

IUPAC5-methyl-3-N-[2-methyl-3-(trifluoromethyl)phenyl]-7-N-(oxan-4-ylmethyl)-5H-cyclopenta[c]pyridine-3,7-diamine
SMILESCc1c(Nc2cc3c(cn2)C(NCC2CCOCC2)=CC3C)cccc1C(F)(F)F
InChIInChI=1S/C23H26F3N3O/c1-14-10-21(27-12-16-6-8-30-9-7-16)18-13-28-22(11-17(14)18)29-20-5-3-4-19(15(20)2)23(24,25)26/h3-5,10-11,13-14,16,27H,6-9,12H2,1-2H3,(H,28,29)
InChIKeyZINLWPRSSPSXEY-UHFFFAOYSA-N
MW417.48 g/mol
LogP5.63
Rot. Bonds5

About 5-methyl-3-N-[2-methyl-3-(trifluoromethyl)phenyl]-7-N-(oxan-4-ylmethyl)-5H-cyclopenta[c]pyridine-3,7-diamine

5-methyl-3-N-[2-methyl-3-(trifluoromethyl)phenyl]-7-N-(oxan-4-ylmethyl)-5H-cyclopenta[c]pyridine-3,7-diamine (PubChem CID 142877752) has the molecular formula C23H26F3N3O and a molecular weight of 417.48 g/mol. Its IUPAC name is 5-methyl-3-N-[2-methyl-3-(trifluoromethyl)phenyl]-7-N-(oxan-4-ylmethyl)-5H-cyclopenta[c]pyridine-3,7-diamine.

Molecular Properties

Compound Name5-methyl-3-N-[2-methyl-3-(trifluoromethyl)phenyl]-7-N-(oxan-4-ylmethyl)-5H-cyclopenta[c]pyridine-3,7-diamine
PubChem CID142877752
Molecular FormulaC23H26F3N3O
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC Name5-methyl-3-N-[2-methyl-3-(trifluoromethyl)phenyl]-7-N-(oxan-4-ylmethyl)-5H-cyclopenta[c]pyridine-3,7-diamine
SMILESCc1c(Nc2cc3c(cn2)C(NCC2CCOCC2)=CC3C)cccc1C(F)(F)F
InChIInChI=1S/C23H26F3N3O/c1-14-10-21(27-12-16-6-8-30-9-7-16)18-13-28-22(11-17(14)18)29-20-5-3-4-19(15(20)2)23(24,25)26/h3-5,10-11,13-14,16,27H,6-9,12H2,1-2H3,(H,28,29)
InChIKeyZINLWPRSSPSXEY-UHFFFAOYSA-N
XLogP5.63
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-N-[2-methyl-3-(trifluoromethyl)phenyl]-7-N-(oxan-4-ylmethyl)-5H-cyclopenta[c]pyridine-3,7-diamine?
The IUPAC name of 5-methyl-3-N-[2-methyl-3-(trifluoromethyl)phenyl]-7-N-(oxan-4-ylmethyl)-5H-cyclopenta[c]pyridine-3,7-diamine (CID 142877752) is 5-methyl-3-N-[2-methyl-3-(trifluoromethyl)phenyl]-7-N-(oxan-4-ylmethyl)-5H-cyclopenta[c]pyridine-3,7-diamine.
What is the SMILES notation for 5-methyl-3-N-[2-methyl-3-(trifluoromethyl)phenyl]-7-N-(oxan-4-ylmethyl)-5H-cyclopenta[c]pyridine-3,7-diamine?
The canonical SMILES for 5-methyl-3-N-[2-methyl-3-(trifluoromethyl)phenyl]-7-N-(oxan-4-ylmethyl)-5H-cyclopenta[c]pyridine-3,7-diamine is Cc1c(Nc2cc3c(cn2)C(NCC2CCOCC2)=CC3C)cccc1C(F)(F)F.
What is the InChIKey of 5-methyl-3-N-[2-methyl-3-(trifluoromethyl)phenyl]-7-N-(oxan-4-ylmethyl)-5H-cyclopenta[c]pyridine-3,7-diamine?
The InChIKey is ZINLWPRSSPSXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O/c1-14-10-21(27-12-16-6-8-30-9-7-16)18-13-28-22(11-17(14)18)29-20-5-3-4-19(15(20)2)23(24,25)26/h3-5,10-11,13-14,16,27H,6-9,12H2,1-2H3,(H,28,29).
What are the key properties of 5-methyl-3-N-[2-methyl-3-(trifluoromethyl)phenyl]-7-N-(oxan-4-ylmethyl)-5H-cyclopenta[c]pyridine-3,7-diamine?
5-methyl-3-N-[2-methyl-3-(trifluoromethyl)phenyl]-7-N-(oxan-4-ylmethyl)-5H-cyclopenta[c]pyridine-3,7-diamine has a molecular weight of 417.48 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-N-[2-methyl-3-(trifluoromethyl)phenyl]-7-N-(oxan-4-ylmethyl)-5H-cyclopenta[c]pyridine-3,7-diamine is sourced from PubChem (CID 142877752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).