ethane;6-fluoro-N-[(Z)-2-(methylideneamino)-3-(1H-1,2,4-triazol-5-yl)hex-2-enyl]-N-(2-methylpropyl)pyridine-2-carboxamide

C21H31FN6O — CID 142934727

IUPACethane;6-fluoro-N-[(Z)-2-(methylideneamino)-3-(1H-1,2,4-triazol-5-yl)hex-2-enyl]-N-(2-methylpropyl)pyridine-2-carboxamide
SMILESC=N/C(CN(CC(C)C)C(=O)c1cccc(F)n1)=C(/CCC)c1ncn[nH]1.CC
InChIInChI=1S/C19H25FN6O.C2H6/c1-5-7-14(18-22-12-23-25-18)16(21-4)11-26(10-13(2)3)19(27)15-8-6-9-17(20)24-15;1-2/h6,8-9,12-13H,4-5,7,10-11H2,1-3H3,(H,22,23,25);1-2H3/b16-14-;
InChIKeyBUWFFMLGZBLHEO-ULQCMBKMSA-N
MW402.52 g/mol
LogP4.38
Rot. Bonds9

About ethane;6-fluoro-N-[(Z)-2-(methylideneamino)-3-(1H-1,2,4-triazol-5-yl)hex-2-enyl]-N-(2-methylpropyl)pyridine-2-carboxamide

ethane;6-fluoro-N-[(Z)-2-(methylideneamino)-3-(1H-1,2,4-triazol-5-yl)hex-2-enyl]-N-(2-methylpropyl)pyridine-2-carboxamide (PubChem CID 142934727) has the molecular formula C21H31FN6O and a molecular weight of 402.52 g/mol. Its IUPAC name is ethane;6-fluoro-N-[(Z)-2-(methylideneamino)-3-(1H-1,2,4-triazol-5-yl)hex-2-enyl]-N-(2-methylpropyl)pyridine-2-carboxamide.

Molecular Properties

Compound Nameethane;6-fluoro-N-[(Z)-2-(methylideneamino)-3-(1H-1,2,4-triazol-5-yl)hex-2-enyl]-N-(2-methylpropyl)pyridine-2-carboxamide
PubChem CID142934727
Molecular FormulaC21H31FN6O
Molecular Weight402.52 g/mol
Exact Mass402.25
IUPAC Nameethane;6-fluoro-N-[(Z)-2-(methylideneamino)-3-(1H-1,2,4-triazol-5-yl)hex-2-enyl]-N-(2-methylpropyl)pyridine-2-carboxamide
SMILESC=N/C(CN(CC(C)C)C(=O)c1cccc(F)n1)=C(/CCC)c1ncn[nH]1.CC
InChIInChI=1S/C19H25FN6O.C2H6/c1-5-7-14(18-22-12-23-25-18)16(21-4)11-26(10-13(2)3)19(27)15-8-6-9-17(20)24-15;1-2/h6,8-9,12-13H,4-5,7,10-11H2,1-3H3,(H,22,23,25);1-2H3/b16-14-;
InChIKeyBUWFFMLGZBLHEO-ULQCMBKMSA-N
XLogP4.38
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 155521986
6-cyclopropyl-5-methyl-N-[3-[(2R)-1-(1H-1,2,4-triazol-5-yl)propan-2-yl]phenyl]pyridine-2-carboxamide
CID 139349852
N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 139350740
N-[3-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 165379027
1H-[1,2,4]Triazole-3-carboxylic acid (pyridin-2-ylmethyl)-amide
CID 584128
1-methyl-2-oxo-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine-4-carboxamide
CID 47057796
5-propan-2-yl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide
CID 16668094
5-propan-2-yl-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide
CID 16674639
2-{3-[5-(4-Fluorophenyl)-4H-1,2,4-triazol-3-YL]piperidine-1-carbonyl}pyridine
CID 53192232
3-[5-(4-Fluorophenyl)-4H-1,2,4-triazol-3-YL]-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine
CID 53192233
3-[5-(4-Fluorophenyl)-4H-1,2,4-triazol-3-YL]-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine
CID 53192235
[4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 53192469

Frequently Asked Questions

What is the IUPAC name of ethane;6-fluoro-N-[(Z)-2-(methylideneamino)-3-(1H-1,2,4-triazol-5-yl)hex-2-enyl]-N-(2-methylpropyl)pyridine-2-carboxamide?
The IUPAC name of ethane;6-fluoro-N-[(Z)-2-(methylideneamino)-3-(1H-1,2,4-triazol-5-yl)hex-2-enyl]-N-(2-methylpropyl)pyridine-2-carboxamide (CID 142934727) is ethane;6-fluoro-N-[(Z)-2-(methylideneamino)-3-(1H-1,2,4-triazol-5-yl)hex-2-enyl]-N-(2-methylpropyl)pyridine-2-carboxamide.
What is the SMILES notation for ethane;6-fluoro-N-[(Z)-2-(methylideneamino)-3-(1H-1,2,4-triazol-5-yl)hex-2-enyl]-N-(2-methylpropyl)pyridine-2-carboxamide?
The canonical SMILES for ethane;6-fluoro-N-[(Z)-2-(methylideneamino)-3-(1H-1,2,4-triazol-5-yl)hex-2-enyl]-N-(2-methylpropyl)pyridine-2-carboxamide is C=N/C(CN(CC(C)C)C(=O)c1cccc(F)n1)=C(/CCC)c1ncn[nH]1.CC.
What is the InChIKey of ethane;6-fluoro-N-[(Z)-2-(methylideneamino)-3-(1H-1,2,4-triazol-5-yl)hex-2-enyl]-N-(2-methylpropyl)pyridine-2-carboxamide?
The InChIKey is BUWFFMLGZBLHEO-ULQCMBKMSA-N. The full InChI is InChI=1S/C19H25FN6O.C2H6/c1-5-7-14(18-22-12-23-25-18)16(21-4)11-26(10-13(2)3)19(27)15-8-6-9-17(20)24-15;1-2/h6,8-9,12-13H,4-5,7,10-11H2,1-3H3,(H,22,23,25);1-2H3/b16-14-;.
What are the key properties of ethane;6-fluoro-N-[(Z)-2-(methylideneamino)-3-(1H-1,2,4-triazol-5-yl)hex-2-enyl]-N-(2-methylpropyl)pyridine-2-carboxamide?
ethane;6-fluoro-N-[(Z)-2-(methylideneamino)-3-(1H-1,2,4-triazol-5-yl)hex-2-enyl]-N-(2-methylpropyl)pyridine-2-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-fluoro-N-[(Z)-2-(methylideneamino)-3-(1H-1,2,4-triazol-5-yl)hex-2-enyl]-N-(2-methylpropyl)pyridine-2-carboxamide is sourced from PubChem (CID 142934727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).