3,5-difluoro-N-[2-(2-methylimidazol-1-yl)ethyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C14H13F5N4O3 — CID 154884947

IUPAC3,5-difluoro-N-[2-(2-methylimidazol-1-yl)ethyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nccn1CCNC(=O)c1ncc(F)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H12F2N4O.C2HF3O2/c1-8-15-2-4-18(8)5-3-16-12(19)11-10(14)6-9(13)7-17-11;3-2(4,5)1(6)7/h2,4,6-7H,3,5H2,1H3,(H,16,19);(H,6,7)
InChIKeyNKSPGZRMEHQXJR-UHFFFAOYSA-N
MW380.27 g/mol
LogP1.93
Rot. Bonds4

About 3,5-difluoro-N-[2-(2-methylimidazol-1-yl)ethyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

3,5-difluoro-N-[2-(2-methylimidazol-1-yl)ethyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 154884947) has the molecular formula C14H13F5N4O3 and a molecular weight of 380.27 g/mol. Its IUPAC name is 3,5-difluoro-N-[2-(2-methylimidazol-1-yl)ethyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,5-difluoro-N-[2-(2-methylimidazol-1-yl)ethyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID154884947
Molecular FormulaC14H13F5N4O3
Molecular Weight380.27 g/mol
Exact Mass380.09
IUPAC Name3,5-difluoro-N-[2-(2-methylimidazol-1-yl)ethyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nccn1CCNC(=O)c1ncc(F)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H12F2N4O.C2HF3O2/c1-8-15-2-4-18(8)5-3-16-12(19)11-10(14)6-9(13)7-17-11;3-2(4,5)1(6)7/h2,4,6-7H,3,5H2,1H3,(H,16,19);(H,6,7)
InChIKeyNKSPGZRMEHQXJR-UHFFFAOYSA-N
XLogP1.93
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-2-methylimidazole;2,2,2-trifluoroacetic acid
CID 171928929
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CID 46981446
2-methyl-2-[2-(2-methylimidazol-1-yl)ethylamino]butanoic acid
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3,5-difluoro-N-methylpyridine-2-carboxamide
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CID 128989734
(2S)-2-amino-3,3-dimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]butanamide;dihydrochloride
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CID 119869315
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CID 79114994
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CID 5297274
2,2,2-trifluoro-1-[1-[2-(2-methylimidazol-1-yl)ethyl]triazol-4-yl]ethanone
CID 55092005

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[2-(2-methylimidazol-1-yl)ethyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,5-difluoro-N-[2-(2-methylimidazol-1-yl)ethyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 154884947) is 3,5-difluoro-N-[2-(2-methylimidazol-1-yl)ethyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,5-difluoro-N-[2-(2-methylimidazol-1-yl)ethyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,5-difluoro-N-[2-(2-methylimidazol-1-yl)ethyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1nccn1CCNC(=O)c1ncc(F)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 3,5-difluoro-N-[2-(2-methylimidazol-1-yl)ethyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NKSPGZRMEHQXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O.C2HF3O2/c1-8-15-2-4-18(8)5-3-16-12(19)11-10(14)6-9(13)7-17-11;3-2(4,5)1(6)7/h2,4,6-7H,3,5H2,1H3,(H,16,19);(H,6,7).
What are the key properties of 3,5-difluoro-N-[2-(2-methylimidazol-1-yl)ethyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
3,5-difluoro-N-[2-(2-methylimidazol-1-yl)ethyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 380.27 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[2-(2-methylimidazol-1-yl)ethyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154884947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).