5-[4-[(cyclopentylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C25H32F3N3O3 — CID 44526924

IUPAC5-[4-[(cyclopentylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)CNC(=O)c1cncc(-c2ccc(CNC3CCCC3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H31N3O.C2HF3O2/c1-3-17(2)13-26-23(27)21-12-20(15-24-16-21)19-10-8-18(9-11-19)14-25-22-6-4-5-7-22;3-2(4,5)1(6)7/h8-12,15-17,22,25H,3-7,13-14H2,1-2H3,(H,26,27);(H,6,7)/t17-;/m0./s1
InChIKeyODRMOIIHWOGIFC-LMOVPXPDSA-N
MW479.54 g/mol
LogP5.19
Rot. Bonds8

About 5-[4-[(cyclopentylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

5-[4-[(cyclopentylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526924) has the molecular formula C25H32F3N3O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is 5-[4-[(cyclopentylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[4-[(cyclopentylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526924
Molecular FormulaC25H32F3N3O3
Molecular Weight479.54 g/mol
Exact Mass479.24
IUPAC Name5-[4-[(cyclopentylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)CNC(=O)c1cncc(-c2ccc(CNC3CCCC3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H31N3O.C2HF3O2/c1-3-17(2)13-26-23(27)21-12-20(15-24-16-21)19-10-8-18(9-11-19)14-25-22-6-4-5-7-22;3-2(4,5)1(6)7/h8-12,15-17,22,25H,3-7,13-14H2,1-2H3,(H,26,27);(H,6,7)/t17-;/m0./s1
InChIKeyODRMOIIHWOGIFC-LMOVPXPDSA-N
XLogP5.19
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(cyclopentylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[4-[(cyclopentylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44526924) is 5-[4-[(cyclopentylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[4-[(cyclopentylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[4-[(cyclopentylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CC[C@H](C)CNC(=O)c1cncc(-c2ccc(CNC3CCCC3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[4-[(cyclopentylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ODRMOIIHWOGIFC-LMOVPXPDSA-N. The full InChI is InChI=1S/C23H31N3O.C2HF3O2/c1-3-17(2)13-26-23(27)21-12-20(15-24-16-21)19-10-8-18(9-11-19)14-25-22-6-4-5-7-22;3-2(4,5)1(6)7/h8-12,15-17,22,25H,3-7,13-14H2,1-2H3,(H,26,27);(H,6,7)/t17-;/m0./s1.
What are the key properties of 5-[4-[(cyclopentylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
5-[4-[(cyclopentylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 479.54 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(cyclopentylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).