5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C28H30F3N3O3 — CID 44526942

IUPAC5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CNC(=O)c1cncc(-c2ccc(CNC3Cc4ccccc4C3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29N3O.C2HF3O2/c1-18(2)14-29-26(30)24-11-23(16-27-17-24)20-9-7-19(8-10-20)15-28-25-12-21-5-3-4-6-22(21)13-25;3-2(4,5)1(6)7/h3-11,16-18,25,28H,12-15H2,1-2H3,(H,29,30);(H,6,7)
InChIKeyCJLNAUUTJPMAKQ-UHFFFAOYSA-N
MW513.56 g/mol
LogP5.02
Rot. Bonds7

About 5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526942) has the molecular formula C28H30F3N3O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is 5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526942
Molecular FormulaC28H30F3N3O3
Molecular Weight513.56 g/mol
Exact Mass513.22
IUPAC Name5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CNC(=O)c1cncc(-c2ccc(CNC3Cc4ccccc4C3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29N3O.C2HF3O2/c1-18(2)14-29-26(30)24-11-23(16-27-17-24)20-9-7-19(8-10-20)15-28-25-12-21-5-3-4-6-22(21)13-25;3-2(4,5)1(6)7/h3-11,16-18,25,28H,12-15H2,1-2H3,(H,29,30);(H,6,7)
InChIKeyCJLNAUUTJPMAKQ-UHFFFAOYSA-N
XLogP5.02
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44526942) is 5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CNC(=O)c1cncc(-c2ccc(CNC3Cc4ccccc4C3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CJLNAUUTJPMAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O.C2HF3O2/c1-18(2)14-29-26(30)24-11-23(16-27-17-24)20-9-7-19(8-10-20)15-28-25-12-21-5-3-4-6-22(21)13-25;3-2(4,5)1(6)7/h3-11,16-18,25,28H,12-15H2,1-2H3,(H,29,30);(H,6,7).
What are the key properties of 5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 513.56 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).