3-fluoro-4-[3-[(E)-3-iminoprop-1-enyl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine

C18H15FN8 — CID 142311662

IUPAC3-fluoro-4-[3-[(E)-3-iminoprop-1-enyl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine
SMILES[H]/N=C/C=C/n1c(C)nc2c(-c3ncn[nH]3)cc(-c3ccnc(N)c3F)cc21
InChIInChI=1S/C18H15FN8/c1-10-25-16-13(18-23-9-24-26-18)7-11(8-14(16)27(10)6-2-4-20)12-3-5-22-17(21)15(12)19/h2-9,20H,1H3,(H2,21,22)(H,23,24,26)/b6-2+,20-4+
InChIKeyFKMQNWSNDKHPHH-AWEQSSBTSA-N
MW362.37 g/mol
LogP3.03
Rot. Bonds4

About 3-fluoro-4-[3-[(E)-3-iminoprop-1-enyl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine

3-fluoro-4-[3-[(E)-3-iminoprop-1-enyl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine (PubChem CID 142311662) has the molecular formula C18H15FN8 and a molecular weight of 362.37 g/mol. Its IUPAC name is 3-fluoro-4-[3-[(E)-3-iminoprop-1-enyl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-fluoro-4-[3-[(E)-3-iminoprop-1-enyl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine
PubChem CID142311662
Molecular FormulaC18H15FN8
Molecular Weight362.37 g/mol
Exact Mass362.14
IUPAC Name3-fluoro-4-[3-[(E)-3-iminoprop-1-enyl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine
SMILES[H]/N=C/C=C/n1c(C)nc2c(-c3ncn[nH]3)cc(-c3ccnc(N)c3F)cc21
InChIInChI=1S/C18H15FN8/c1-10-25-16-13(18-23-9-24-26-18)7-11(8-14(16)27(10)6-2-4-20)12-3-5-22-17(21)15(12)19/h2-9,20H,1H3,(H2,21,22)(H,23,24,26)/b6-2+,20-4+
InChIKeyFKMQNWSNDKHPHH-AWEQSSBTSA-N
XLogP3.03
TPSA122.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-[(E)-3-iminoprop-1-enyl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine?
The IUPAC name of 3-fluoro-4-[3-[(E)-3-iminoprop-1-enyl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine (CID 142311662) is 3-fluoro-4-[3-[(E)-3-iminoprop-1-enyl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine.
What is the SMILES notation for 3-fluoro-4-[3-[(E)-3-iminoprop-1-enyl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine?
The canonical SMILES for 3-fluoro-4-[3-[(E)-3-iminoprop-1-enyl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine is [H]/N=C/C=C/n1c(C)nc2c(-c3ncn[nH]3)cc(-c3ccnc(N)c3F)cc21.
What is the InChIKey of 3-fluoro-4-[3-[(E)-3-iminoprop-1-enyl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine?
The InChIKey is FKMQNWSNDKHPHH-AWEQSSBTSA-N. The full InChI is InChI=1S/C18H15FN8/c1-10-25-16-13(18-23-9-24-26-18)7-11(8-14(16)27(10)6-2-4-20)12-3-5-22-17(21)15(12)19/h2-9,20H,1H3,(H2,21,22)(H,23,24,26)/b6-2+,20-4+.
What are the key properties of 3-fluoro-4-[3-[(E)-3-iminoprop-1-enyl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine?
3-fluoro-4-[3-[(E)-3-iminoprop-1-enyl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine has a molecular weight of 362.37 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-[(E)-3-iminoprop-1-enyl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 142311662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).