N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-imino-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyridine-1-carboxamide

C18H18FN7O — CID 154931581

IUPACN-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-imino-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyridine-1-carboxamide
SMILES[H]/N=c1\ccc(-c2ccc(-c3ncn[nH]3)cc2)cn1C(=O)NC/C(=C/F)CN
InChIInChI=1S/C18H18FN7O/c19-7-12(8-20)9-22-18(27)26-10-15(5-6-16(26)21)13-1-3-14(4-2-13)17-23-11-24-25-17/h1-7,10-11,21H,8-9,20H2,(H,22,27)(H,23,24,25)/b12-7+,21-16+
InChIKeyCZZBWHGNRCXWKE-YQSVONJTSA-N
MW367.39 g/mol
LogP1.79
Rot. Bonds5

About N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-imino-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyridine-1-carboxamide

N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-imino-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyridine-1-carboxamide (PubChem CID 154931581) has the molecular formula C18H18FN7O and a molecular weight of 367.39 g/mol. Its IUPAC name is N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-imino-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyridine-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-imino-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyridine-1-carboxamide
PubChem CID154931581
Molecular FormulaC18H18FN7O
Molecular Weight367.39 g/mol
Exact Mass367.16
IUPAC NameN-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-imino-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyridine-1-carboxamide
SMILES[H]/N=c1\ccc(-c2ccc(-c3ncn[nH]3)cc2)cn1C(=O)NC/C(=C/F)CN
InChIInChI=1S/C18H18FN7O/c19-7-12(8-20)9-22-18(27)26-10-15(5-6-16(26)21)13-1-3-14(4-2-13)17-23-11-24-25-17/h1-7,10-11,21H,8-9,20H2,(H,22,27)(H,23,24,25)/b12-7+,21-16+
InChIKeyCZZBWHGNRCXWKE-YQSVONJTSA-N
XLogP1.79
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-imino-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyridine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R)-1-phenylethyl]-3-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]urea;dihydrochloride
CID 168290234
N-benzyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 53505926
14-(4-fluorophenyl)-N-methyl-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide
CID 110201178
[4-(1H-1,2,4-triazol-3-yl)phenyl]methanamine hydrochloride
CID 137951305
1-benzyl-3-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]urea
CID 3232159
3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-N-propylpyrrolidine-1-carboxamide
CID 91914635
N-Benzyl-3-[(5-phenyl-4H-1,2,4-triazol-3-YL)methyl]pyrrolidine-1-carboxamide
CID 124041250
1-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-[2-(4-methylphenyl)ethyl]urea
CID 31259185
N-[(3-fluorophenyl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 71893369
1-[(2-phenylcyclopropyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
CID 71931004
1-[(1S)-2,2-dimethylcyclopentyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
CID 96451737
1-methyl-3-[(2-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 100767767

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-imino-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyridine-1-carboxamide?
The IUPAC name of N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-imino-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyridine-1-carboxamide (CID 154931581) is N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-imino-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyridine-1-carboxamide.
What is the SMILES notation for N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-imino-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyridine-1-carboxamide?
The canonical SMILES for N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-imino-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyridine-1-carboxamide is [H]/N=c1\ccc(-c2ccc(-c3ncn[nH]3)cc2)cn1C(=O)NC/C(=C/F)CN.
What is the InChIKey of N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-imino-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyridine-1-carboxamide?
The InChIKey is CZZBWHGNRCXWKE-YQSVONJTSA-N. The full InChI is InChI=1S/C18H18FN7O/c19-7-12(8-20)9-22-18(27)26-10-15(5-6-16(26)21)13-1-3-14(4-2-13)17-23-11-24-25-17/h1-7,10-11,21H,8-9,20H2,(H,22,27)(H,23,24,25)/b12-7+,21-16+.
What are the key properties of N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-imino-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyridine-1-carboxamide?
N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-imino-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyridine-1-carboxamide has a molecular weight of 367.39 g/mol, XLogP of 1.79, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-2-imino-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyridine-1-carboxamide is sourced from PubChem (CID 154931581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).