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

C26H18ClFN8 — CID 134372908

IUPAC4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine
SMILESNc1cc(-c2cc(-c3ncn[nH]3)c3nc(C4CC4)n(-c4ccnc5c(Cl)ccc(F)c45)c3c2)ccn1
InChIInChI=1S/C26H18ClFN8/c27-17-3-4-18(28)22-19(6-8-31-24(17)22)36-20-10-15(14-5-7-30-21(29)11-14)9-16(25-32-12-33-35-25)23(20)34-26(36)13-1-2-13/h3-13H,1-2H2,(H2,29,30)(H,32,33,35)
InChIKeyNNRYPUZSTUSSQK-UHFFFAOYSA-N
MW496.94 g/mol
LogP5.67
Rot. Bonds4

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

4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine (PubChem CID 134372908) has the molecular formula C26H18ClFN8 and a molecular weight of 496.94 g/mol. Its IUPAC name is 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-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-cyclopropyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine
PubChem CID134372908
Molecular FormulaC26H18ClFN8
Molecular Weight496.94 g/mol
Exact Mass496.13
IUPAC Name4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine
SMILESNc1cc(-c2cc(-c3ncn[nH]3)c3nc(C4CC4)n(-c4ccnc5c(Cl)ccc(F)c45)c3c2)ccn1
InChIInChI=1S/C26H18ClFN8/c27-17-3-4-18(28)22-19(6-8-31-24(17)22)36-20-10-15(14-5-7-30-21(29)11-14)9-16(25-32-12-33-35-25)23(20)34-26(36)13-1-2-13/h3-13H,1-2H2,(H2,29,30)(H,32,33,35)
InChIKeyNNRYPUZSTUSSQK-UHFFFAOYSA-N
XLogP5.67
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.94
LogP ≤ 55.67
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-cyclopropyl-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-cyclopropyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine (CID 134372908) is 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-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-cyclopropyl-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-cyclopropyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine is Nc1cc(-c2cc(-c3ncn[nH]3)c3nc(C4CC4)n(-c4ccnc5c(Cl)ccc(F)c45)c3c2)ccn1.
What is the InChIKey of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine?
The InChIKey is NNRYPUZSTUSSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN8/c27-17-3-4-18(28)22-19(6-8-31-24(17)22)36-20-10-15(14-5-7-30-21(29)11-14)9-16(25-32-12-33-35-25)23(20)34-26(36)13-1-2-13/h3-13H,1-2H2,(H2,29,30)(H,32,33,35).
What are the key properties of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine?
4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine has a molecular weight of 496.94 g/mol, XLogP of 5.67, 4 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-cyclopropyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 134372908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).