2-(4-fluorophenyl)-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-1-propan-2-ylbenzimidazol-4-amine

C24H22FN7 — CID 66678923

IUPAC2-(4-fluorophenyl)-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-1-propan-2-ylbenzimidazol-4-amine
SMILESCc1ncn(-c2ccc(Nc3cccc4c3nc(-c3ccc(F)cc3)n4C(C)C)nc2)n1
InChIInChI=1S/C24H22FN7/c1-15(2)32-21-6-4-5-20(23(21)29-24(32)17-7-9-18(25)10-8-17)28-22-12-11-19(13-26-22)31-14-27-16(3)30-31/h4-15H,1-3H3,(H,26,28)
InChIKeyRSNNNLVZOQZOCE-UHFFFAOYSA-N
MW427.49 g/mol
LogP5.45
Rot. Bonds5

About 2-(4-fluorophenyl)-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-1-propan-2-ylbenzimidazol-4-amine

2-(4-fluorophenyl)-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-1-propan-2-ylbenzimidazol-4-amine (PubChem CID 66678923) has the molecular formula C24H22FN7 and a molecular weight of 427.49 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-1-propan-2-ylbenzimidazol-4-amine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-1-propan-2-ylbenzimidazol-4-amine
PubChem CID66678923
Molecular FormulaC24H22FN7
Molecular Weight427.49 g/mol
Exact Mass427.19
IUPAC Name2-(4-fluorophenyl)-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-1-propan-2-ylbenzimidazol-4-amine
SMILESCc1ncn(-c2ccc(Nc3cccc4c3nc(-c3ccc(F)cc3)n4C(C)C)nc2)n1
InChIInChI=1S/C24H22FN7/c1-15(2)32-21-6-4-5-20(23(21)29-24(32)17-7-9-18(25)10-8-17)28-22-12-11-19(13-26-22)31-14-27-16(3)30-31/h4-15H,1-3H3,(H,26,28)
InChIKeyRSNNNLVZOQZOCE-UHFFFAOYSA-N
XLogP5.45
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.49
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-1-propan-2-ylbenzimidazol-4-amine?
The IUPAC name of 2-(4-fluorophenyl)-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-1-propan-2-ylbenzimidazol-4-amine (CID 66678923) is 2-(4-fluorophenyl)-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-1-propan-2-ylbenzimidazol-4-amine.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-1-propan-2-ylbenzimidazol-4-amine?
The canonical SMILES for 2-(4-fluorophenyl)-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-1-propan-2-ylbenzimidazol-4-amine is Cc1ncn(-c2ccc(Nc3cccc4c3nc(-c3ccc(F)cc3)n4C(C)C)nc2)n1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-1-propan-2-ylbenzimidazol-4-amine?
The InChIKey is RSNNNLVZOQZOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7/c1-15(2)32-21-6-4-5-20(23(21)29-24(32)17-7-9-18(25)10-8-17)28-22-12-11-19(13-26-22)31-14-27-16(3)30-31/h4-15H,1-3H3,(H,26,28).
What are the key properties of 2-(4-fluorophenyl)-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-1-propan-2-ylbenzimidazol-4-amine?
2-(4-fluorophenyl)-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-1-propan-2-ylbenzimidazol-4-amine has a molecular weight of 427.49 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-1-propan-2-ylbenzimidazol-4-amine is sourced from PubChem (CID 66678923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).