4-[2-ethyl-3-(5-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine

C25H19FN8 — CID 134381088

IUPAC4-[2-ethyl-3-(5-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine
SMILESCCc1nc2c(-c3ncn[nH]3)cc(-c3ccnc(N)c3)cc2n1-c1ccnc2cccc(F)c12
InChIInChI=1S/C25H19FN8/c1-2-22-32-24-16(25-30-13-31-33-25)10-15(14-6-8-29-21(27)12-14)11-20(24)34(22)19-7-9-28-18-5-3-4-17(26)23(18)19/h3-13H,2H2,1H3,(H2,27,29)(H,30,31,33)
InChIKeyUKCHXHSVZWJEKZ-UHFFFAOYSA-N
MW450.48 g/mol
LogP4.70
Rot. Bonds4

About 4-[2-ethyl-3-(5-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine

4-[2-ethyl-3-(5-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine (PubChem CID 134381088) has the molecular formula C25H19FN8 and a molecular weight of 450.48 g/mol. Its IUPAC name is 4-[2-ethyl-3-(5-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-[2-ethyl-3-(5-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine
PubChem CID134381088
Molecular FormulaC25H19FN8
Molecular Weight450.48 g/mol
Exact Mass450.17
IUPAC Name4-[2-ethyl-3-(5-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine
SMILESCCc1nc2c(-c3ncn[nH]3)cc(-c3ccnc(N)c3)cc2n1-c1ccnc2cccc(F)c12
InChIInChI=1S/C25H19FN8/c1-2-22-32-24-16(25-30-13-31-33-25)10-15(14-6-8-29-21(27)12-14)11-20(24)34(22)19-7-9-28-18-5-3-4-17(26)23(18)19/h3-13H,2H2,1H3,(H2,27,29)(H,30,31,33)
InChIKeyUKCHXHSVZWJEKZ-UHFFFAOYSA-N
XLogP4.70
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-3-(5-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine?
The IUPAC name of 4-[2-ethyl-3-(5-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine (CID 134381088) is 4-[2-ethyl-3-(5-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine.
What is the SMILES notation for 4-[2-ethyl-3-(5-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine?
The canonical SMILES for 4-[2-ethyl-3-(5-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine is CCc1nc2c(-c3ncn[nH]3)cc(-c3ccnc(N)c3)cc2n1-c1ccnc2cccc(F)c12.
What is the InChIKey of 4-[2-ethyl-3-(5-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine?
The InChIKey is UKCHXHSVZWJEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN8/c1-2-22-32-24-16(25-30-13-31-33-25)10-15(14-6-8-29-21(27)12-14)11-20(24)34(22)19-7-9-28-18-5-3-4-17(26)23(18)19/h3-13H,2H2,1H3,(H2,27,29)(H,30,31,33).
What are the key properties of 4-[2-ethyl-3-(5-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine?
4-[2-ethyl-3-(5-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine has a molecular weight of 450.48 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-3-(5-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 134381088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).