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

C26H19ClF2N8 — CID 134373002

IUPAC4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine
SMILESCCCc1nc2c(-c3ncn[nH]3)cc(-c3ccnc(N)c3F)cc2n1-c1ccnc2c(Cl)ccc(F)c12
InChIInChI=1S/C26H19ClF2N8/c1-2-3-20-35-23-15(26-33-12-34-36-26)10-13(14-6-8-32-25(30)22(14)29)11-19(23)37(20)18-7-9-31-24-16(27)4-5-17(28)21(18)24/h4-12H,2-3H2,1H3,(H2,30,32)(H,33,34,36)
InChIKeyBPYHEFMOXKYDOC-UHFFFAOYSA-N
MW516.94 g/mol
LogP5.89
Rot. Bonds5

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

4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine (PubChem CID 134373002) has the molecular formula C26H19ClF2N8 and a molecular weight of 516.94 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]-3-fluoropyridin-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]-3-fluoropyridin-2-amine
PubChem CID134373002
Molecular FormulaC26H19ClF2N8
Molecular Weight516.94 g/mol
Exact Mass516.14
IUPAC Name4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine
SMILESCCCc1nc2c(-c3ncn[nH]3)cc(-c3ccnc(N)c3F)cc2n1-c1ccnc2c(Cl)ccc(F)c12
InChIInChI=1S/C26H19ClF2N8/c1-2-3-20-35-23-15(26-33-12-34-36-26)10-13(14-6-8-32-25(30)22(14)29)11-19(23)37(20)18-7-9-31-24-16(27)4-5-17(28)21(18)24/h4-12H,2-3H2,1H3,(H2,30,32)(H,33,34,36)
InChIKeyBPYHEFMOXKYDOC-UHFFFAOYSA-N
XLogP5.89
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.94
LogP ≤ 55.89
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]-3-fluoropyridin-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]-3-fluoropyridin-2-amine (CID 134373002) is 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-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]-3-fluoropyridin-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]-3-fluoropyridin-2-amine is CCCc1nc2c(-c3ncn[nH]3)cc(-c3ccnc(N)c3F)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]-3-fluoropyridin-2-amine?
The InChIKey is BPYHEFMOXKYDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF2N8/c1-2-3-20-35-23-15(26-33-12-34-36-26)10-13(14-6-8-32-25(30)22(14)29)11-19(23)37(20)18-7-9-31-24-16(27)4-5-17(28)21(18)24/h4-12H,2-3H2,1H3,(H2,30,32)(H,33,34,36).
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]-3-fluoropyridin-2-amine?
4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine has a molecular weight of 516.94 g/mol, XLogP of 5.89, 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]-3-fluoropyridin-2-amine is sourced from PubChem (CID 134373002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).