4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine

C26H20ClFN8 — CID 134372909

IUPAC4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine
SMILESCCCc1nc2c(-c3ncn[nH]3)cc(-c3ccnc(N)c3)cc2n1-c1ccnc2c(Cl)ccc(F)c12
InChIInChI=1S/C26H20ClFN8/c1-2-3-22-34-24-16(26-32-13-33-35-26)10-15(14-6-8-30-21(29)12-14)11-20(24)36(22)19-7-9-31-25-17(27)4-5-18(28)23(19)25/h4-13H,2-3H2,1H3,(H2,29,30)(H,32,33,35)
InChIKeySVYWJMPYBSYGOJ-UHFFFAOYSA-N
MW498.95 g/mol
LogP5.75
Rot. Bonds5

About 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine

4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine (PubChem CID 134372909) has the molecular formula C26H20ClFN8 and a molecular weight of 498.95 g/mol. Its IUPAC name is 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine
PubChem CID134372909
Molecular FormulaC26H20ClFN8
Molecular Weight498.95 g/mol
Exact Mass498.15
IUPAC Name4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine
SMILESCCCc1nc2c(-c3ncn[nH]3)cc(-c3ccnc(N)c3)cc2n1-c1ccnc2c(Cl)ccc(F)c12
InChIInChI=1S/C26H20ClFN8/c1-2-3-22-34-24-16(26-32-13-33-35-26)10-15(14-6-8-30-21(29)12-14)11-20(24)36(22)19-7-9-31-25-17(27)4-5-18(28)23(19)25/h4-13H,2-3H2,1H3,(H2,29,30)(H,32,33,35)
InChIKeySVYWJMPYBSYGOJ-UHFFFAOYSA-N
XLogP5.75
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.95
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine?
The IUPAC name of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine (CID 134372909) is 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine.
What is the SMILES notation for 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine?
The canonical SMILES for 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine is CCCc1nc2c(-c3ncn[nH]3)cc(-c3ccnc(N)c3)cc2n1-c1ccnc2c(Cl)ccc(F)c12.
What is the InChIKey of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine?
The InChIKey is SVYWJMPYBSYGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN8/c1-2-3-22-34-24-16(26-32-13-33-35-26)10-15(14-6-8-30-21(29)12-14)11-20(24)36(22)19-7-9-31-25-17(27)4-5-18(28)23(19)25/h4-13H,2-3H2,1H3,(H2,29,30)(H,32,33,35).
What are the key properties of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine?
4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine has a molecular weight of 498.95 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 134372909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).