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

C28H30F3N3O3 — CID 44526902

IUPAC5-[3-[(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(-c2cccc(CNC3Cc4ccccc4C3)c2)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)20-9-5-6-19(10-20)15-28-25-12-21-7-3-4-8-22(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)
InChIKeyNNIVMXHCLLXJBG-UHFFFAOYSA-N
MW513.56 g/mol
LogP5.02
Rot. Bonds7

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

5-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526902) has the molecular formula C28H30F3N3O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is 5-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526902
Molecular FormulaC28H30F3N3O3
Molecular Weight513.56 g/mol
Exact Mass513.22
IUPAC Name5-[3-[(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(-c2cccc(CNC3Cc4ccccc4C3)c2)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)20-9-5-6-19(10-20)15-28-25-12-21-7-3-4-8-22(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)
InChIKeyNNIVMXHCLLXJBG-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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Related Compounds

N-[4-(N-[2-[2,4-bis(trifluoromethyl)phenyl]acetyl]anilino)but-2-ynyl]pyridine-3-carboxamide
CID 168271607
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CID 87054960
(R)-3-({[17-(5-Fluoropyridin-3-yl)estra-1,3,5(10),16-tetraen-3-yl]carbonyl}amino)-butanoic acid
CID 71542346
N-[(4,4-difluorocyclohexyl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
CID 134474957
[4-[3-(Aminomethyl)phenyl]piperidin-1-yl]-(1-ethyl-7-methylindol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 44399295
N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-5-phenylpyridine-3-carboxamide
CID 44526749
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
5-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 44526904
N-[(2S)-2-methylbutyl]-6-[3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 44526908
N-[(2S)-2-methylbutyl]-5-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 44526914
N-[(2S)-2-methylbutyl]-5-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 44526926
N-[(2S)-2-methylbutyl]-5-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 44526928

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(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-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44526902) is 5-[3-[(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-[3-[(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-[3-[(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(-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-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NNIVMXHCLLXJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O.C2HF3O2/c1-18(2)14-29-26(30)24-11-23(16-27-17-24)20-9-5-6-19(10-20)15-28-25-12-21-7-3-4-8-22(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-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-methylpropyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
5-[3-[(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-[3-[(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 44526902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).