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

C29H32F3N3O3 — CID 44526900

IUPAC5-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)CNC(=O)c1cncc(-c2cccc(CNC3Cc4ccccc4C3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31N3O.C2HF3O2/c1-3-19(2)15-30-27(31)25-12-24(17-28-18-25)21-10-6-7-20(11-21)16-29-26-13-22-8-4-5-9-23(22)14-26;3-2(4,5)1(6)7/h4-12,17-19,26,29H,3,13-16H2,1-2H3,(H,30,31);(H,6,7)/t19-;/m0./s1
InChIKeyBVGNHRDBZIABLJ-FYZYNONXSA-N
MW527.59 g/mol
LogP5.41
Rot. Bonds8

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

5-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526900) has the molecular formula C29H32F3N3O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is 5-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526900
Molecular FormulaC29H32F3N3O3
Molecular Weight527.59 g/mol
Exact Mass527.24
IUPAC Name5-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)CNC(=O)c1cncc(-c2cccc(CNC3Cc4ccccc4C3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31N3O.C2HF3O2/c1-3-19(2)15-30-27(31)25-12-24(17-28-18-25)21-10-6-7-20(11-21)16-29-26-13-22-8-4-5-9-23(22)14-26;3-2(4,5)1(6)7/h4-12,17-19,26,29H,3,13-16H2,1-2H3,(H,30,31);(H,6,7)/t19-;/m0./s1
InChIKeyBVGNHRDBZIABLJ-FYZYNONXSA-N
XLogP5.41
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44526900) is 5-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CC[C@H](C)CNC(=O)c1cncc(-c2cccc(CNC3Cc4ccccc4C3)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BVGNHRDBZIABLJ-FYZYNONXSA-N. The full InChI is InChI=1S/C27H31N3O.C2HF3O2/c1-3-19(2)15-30-27(31)25-12-24(17-28-18-25)21-10-6-7-20(11-21)16-29-26-13-22-8-4-5-9-23(22)14-26;3-2(4,5)1(6)7/h4-12,17-19,26,29H,3,13-16H2,1-2H3,(H,30,31);(H,6,7)/t19-;/m0./s1.
What are the key properties of 5-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
5-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 527.59 g/mol, XLogP of 5.41, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).