methane;4-(pyridin-3-ylmethyl)piperidine-4-carbonitrile;4-(pyridin-3-ylmethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C51H57F3N10O5 — CID 167685600

IUPACmethane;4-(pyridin-3-ylmethyl)piperidine-4-carbonitrile;4-(pyridin-3-ylmethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC.C.C.N#CC1(Cc2cccnc2)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.N#CC1(Cc2cccnc2)CCNCC1.O=C(O)C(F)(F)F.O=C(O)c1cccnc1-c1ccncc1
InChIInChI=1S/C23H21N5O.C12H15N3.C11H8N2O2.C2HF3O2.3CH4/c24-17-23(15-18-3-1-9-26-16-18)7-13-28(14-8-23)22(29)20-4-2-10-27-21(20)19-5-11-25-12-6-19;13-10-12(3-6-14-7-4-12)8-11-2-1-5-15-9-11;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;3-2(4,5)1(6)7;;;/h1-6,9-12,16H,7-8,13-15H2;1-2,5,9,14H,3-4,6-8H2;1-7H,(H,14,15);(H,6,7);3*1H4
InChIKeyLWJRYBRVJZDOAV-UHFFFAOYSA-N
MW947.08 g/mol
LogP9.43
Rot. Bonds8

About methane;4-(pyridin-3-ylmethyl)piperidine-4-carbonitrile;4-(pyridin-3-ylmethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

methane;4-(pyridin-3-ylmethyl)piperidine-4-carbonitrile;4-(pyridin-3-ylmethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167685600) has the molecular formula C51H57F3N10O5 and a molecular weight of 947.08 g/mol. Its IUPAC name is methane;4-(pyridin-3-ylmethyl)piperidine-4-carbonitrile;4-(pyridin-3-ylmethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethane;4-(pyridin-3-ylmethyl)piperidine-4-carbonitrile;4-(pyridin-3-ylmethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167685600
Molecular FormulaC51H57F3N10O5
Molecular Weight947.08 g/mol
Exact Mass946.45
IUPAC Namemethane;4-(pyridin-3-ylmethyl)piperidine-4-carbonitrile;4-(pyridin-3-ylmethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC.C.C.N#CC1(Cc2cccnc2)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.N#CC1(Cc2cccnc2)CCNCC1.O=C(O)C(F)(F)F.O=C(O)c1cccnc1-c1ccncc1
InChIInChI=1S/C23H21N5O.C12H15N3.C11H8N2O2.C2HF3O2.3CH4/c24-17-23(15-18-3-1-9-26-16-18)7-13-28(14-8-23)22(29)20-4-2-10-27-21(20)19-5-11-25-12-6-19;13-10-12(3-6-14-7-4-12)8-11-2-1-5-15-9-11;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;3-2(4,5)1(6)7;;;/h1-6,9-12,16H,7-8,13-15H2;1-2,5,9,14H,3-4,6-8H2;1-7H,(H,14,15);(H,6,7);3*1H4
InChIKeyLWJRYBRVJZDOAV-UHFFFAOYSA-N
XLogP9.43
TPSA231.86 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.08
LogP ≤ 59.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze methane;4-(pyridin-3-ylmethyl)piperidine-4-carbonitrile;4-(pyridin-3-ylmethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[[5-Carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylic acid
CID 58439743
4-[4-[[6-(3-Fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylic acid
CID 90747327
N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-6-(trifluoromethyl)pyridine-3-carboxamide;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;6-(trifluoromethyl)pyridine-3-carboxylic acid;hydrochloride
CID 158867208
methane;6-pyrazin-2-ylpyridine-3-carboxylic acid;6-pyrazin-2-yl-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-3-carboxamide;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine
CID 159136642
methane;[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide;5-pyrazin-2-ylpyridine-2-carboxylic acid
CID 159323720
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanamine;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide;2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 159487357
[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-4-pyrazin-2-ylbenzamide;4-pyrazin-2-ylbenzoic acid
CID 159811738
Tert-butyl 4-[5-cyano-2-methyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-cyano-2-methyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 160056896
3-[(1S)-1-aminoethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;1,6-naphthyridine-8-carboxylic acid;N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide
CID 160357061
2-(Acetamidomethyl)pyridine-4-carboxylic acid;6-(acetamidomethyl)pyridine-3-carboxylic acid;bis(acetyl 2,2,2-trifluoroacetate);2-(aminomethyl)pyridine-4-carboxylic acid;6-(aminomethyl)pyridine-3-carboxylic acid;2-isocyanopyridine-4-carboxylic acid;6-isocyanopyridine-3-carboxylic acid;methanol
CID 160927913
N-benzylbut-3-en-1-amine;N-benzyl-N-but-3-enyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-benzyl-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;6-(trifluoromethyl)pyridine-3-carboxylic acid;(1R,5S)-1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane;1-[6-(trifluoromethyl)-3-pyridinyl]-2-azabicyclo[3.1.0]hexane
CID 161155562
6-Ethenylpyridine-3-carboxylic acid;2-(6-ethenyl-3-pyridinyl)acetic acid;(6-ethenyl-3-pyridinyl)methanamine;2-[2-[(6-ethenyl-3-pyridinyl)methylamino]-2-oxoethoxy]acetic acid;3-(6-ethenyl-3-pyridinyl)propanoic acid;2-ethenyl-5-(trifluoromethyl)pyridine-4-carboxylic acid;6-ethenyl-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 161267007

Frequently Asked Questions

What is the IUPAC name of methane;4-(pyridin-3-ylmethyl)piperidine-4-carbonitrile;4-(pyridin-3-ylmethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of methane;4-(pyridin-3-ylmethyl)piperidine-4-carbonitrile;4-(pyridin-3-ylmethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167685600) is methane;4-(pyridin-3-ylmethyl)piperidine-4-carbonitrile;4-(pyridin-3-ylmethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methane;4-(pyridin-3-ylmethyl)piperidine-4-carbonitrile;4-(pyridin-3-ylmethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for methane;4-(pyridin-3-ylmethyl)piperidine-4-carbonitrile;4-(pyridin-3-ylmethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is C.C.C.N#CC1(Cc2cccnc2)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.N#CC1(Cc2cccnc2)CCNCC1.O=C(O)C(F)(F)F.O=C(O)c1cccnc1-c1ccncc1.
What is the InChIKey of methane;4-(pyridin-3-ylmethyl)piperidine-4-carbonitrile;4-(pyridin-3-ylmethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LWJRYBRVJZDOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O.C12H15N3.C11H8N2O2.C2HF3O2.3CH4/c24-17-23(15-18-3-1-9-26-16-18)7-13-28(14-8-23)22(29)20-4-2-10-27-21(20)19-5-11-25-12-6-19;13-10-12(3-6-14-7-4-12)8-11-2-1-5-15-9-11;14-11(15)9-2-1-5-13-10(9)8-3-6-12-7-4-8;3-2(4,5)1(6)7;;;/h1-6,9-12,16H,7-8,13-15H2;1-2,5,9,14H,3-4,6-8H2;1-7H,(H,14,15);(H,6,7);3*1H4.
What are the key properties of methane;4-(pyridin-3-ylmethyl)piperidine-4-carbonitrile;4-(pyridin-3-ylmethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
methane;4-(pyridin-3-ylmethyl)piperidine-4-carbonitrile;4-(pyridin-3-ylmethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 947.08 g/mol, XLogP of 9.43, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-(pyridin-3-ylmethyl)piperidine-4-carbonitrile;4-(pyridin-3-ylmethyl)-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167685600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).