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

C23H13F3N8 — CID 134372929

IUPAC4-[3-(5,8-difluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine
SMILESNc1nccc(-c2cc(-c3ncn[nH]3)c3ncn(-c4ccnc5c(F)ccc(F)c45)c3c2)c1F
InChIInChI=1S/C23H13F3N8/c24-14-1-2-15(25)21-18(14)16(4-6-28-21)34-10-31-20-13(23-30-9-32-33-23)7-11(8-17(20)34)12-3-5-29-22(27)19(12)26/h1-10H,(H2,27,29)(H,30,32,33)
InChIKeyNFMJPNIMDSAFQE-UHFFFAOYSA-N
MW458.41 g/mol
LogP4.42
Rot. Bonds3

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

4-[3-(5,8-difluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine (PubChem CID 134372929) has the molecular formula C23H13F3N8 and a molecular weight of 458.41 g/mol. Its IUPAC name is 4-[3-(5,8-difluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine.

Molecular Properties

Compound Name4-[3-(5,8-difluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine
PubChem CID134372929
Molecular FormulaC23H13F3N8
Molecular Weight458.41 g/mol
Exact Mass458.12
IUPAC Name4-[3-(5,8-difluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine
SMILESNc1nccc(-c2cc(-c3ncn[nH]3)c3ncn(-c4ccnc5c(F)ccc(F)c45)c3c2)c1F
InChIInChI=1S/C23H13F3N8/c24-14-1-2-15(25)21-18(14)16(4-6-28-21)34-10-31-20-13(23-30-9-32-33-23)7-11(8-17(20)34)12-3-5-29-22(27)19(12)26/h1-10H,(H2,27,29)(H,30,32,33)
InChIKeyNFMJPNIMDSAFQE-UHFFFAOYSA-N
XLogP4.42
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-(5,8-difluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5,8-difluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine?
The IUPAC name of 4-[3-(5,8-difluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine (CID 134372929) is 4-[3-(5,8-difluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine.
What is the SMILES notation for 4-[3-(5,8-difluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine?
The canonical SMILES for 4-[3-(5,8-difluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine is Nc1nccc(-c2cc(-c3ncn[nH]3)c3ncn(-c4ccnc5c(F)ccc(F)c45)c3c2)c1F.
What is the InChIKey of 4-[3-(5,8-difluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine?
The InChIKey is NFMJPNIMDSAFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F3N8/c24-14-1-2-15(25)21-18(14)16(4-6-28-21)34-10-31-20-13(23-30-9-32-33-23)7-11(8-17(20)34)12-3-5-29-22(27)19(12)26/h1-10H,(H2,27,29)(H,30,32,33).
What are the key properties of 4-[3-(5,8-difluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine?
4-[3-(5,8-difluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine has a molecular weight of 458.41 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5,8-difluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine is sourced from PubChem (CID 134372929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).