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

C27H28F3N3O3 — CID 44526944

IUPAC5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCNC(=O)c1cncc(-c2ccc(CNC3Cc4ccccc4C3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N3O.C2HF3O2/c1-2-11-27-25(29)23-12-22(16-26-17-23)19-9-7-18(8-10-19)15-28-24-13-20-5-3-4-6-21(20)14-24;3-2(4,5)1(6)7/h3-10,12,16-17,24,28H,2,11,13-15H2,1H3,(H,27,29);(H,6,7)
InChIKeyAMZYLBMXOFJRCJ-UHFFFAOYSA-N
MW499.53 g/mol
LogP4.78
Rot. Bonds7

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

5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526944) has the molecular formula C27H28F3N3O3 and a molecular weight of 499.53 g/mol. Its IUPAC name is 5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526944
Molecular FormulaC27H28F3N3O3
Molecular Weight499.53 g/mol
Exact Mass499.21
IUPAC Name5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCNC(=O)c1cncc(-c2ccc(CNC3Cc4ccccc4C3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N3O.C2HF3O2/c1-2-11-27-25(29)23-12-22(16-26-17-23)19-9-7-18(8-10-19)15-28-24-13-20-5-3-4-6-21(20)14-24;3-2(4,5)1(6)7/h3-10,12,16-17,24,28H,2,11,13-15H2,1H3,(H,27,29);(H,6,7)
InChIKeyAMZYLBMXOFJRCJ-UHFFFAOYSA-N
XLogP4.78
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 54.78
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-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44526944) is 5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-propylpyridine-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-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CCCNC(=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-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AMZYLBMXOFJRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O.C2HF3O2/c1-2-11-27-25(29)23-12-22(16-26-17-23)19-9-7-18(8-10-19)15-28-24-13-20-5-3-4-6-21(20)14-24;3-2(4,5)1(6)7/h3-10,12,16-17,24,28H,2,11,13-15H2,1H3,(H,27,29);(H,6,7).
What are the key properties of 5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
5-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 499.53 g/mol, XLogP of 4.78, 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-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).