7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-8-(3-methylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

C25H18F2N8 — CID 146490908

IUPAC7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-8-(3-methylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCn1cnc2ccc(-c3c(-c4ccc(F)cc4)nc(N)n4nc(Cc5ncccc5F)nc34)cc21
InChIInChI=1S/C25H18F2N8/c1-34-13-30-18-9-6-15(11-20(18)34)22-23(14-4-7-16(26)8-5-14)32-25(28)35-24(22)31-21(33-35)12-19-17(27)3-2-10-29-19/h2-11,13H,12H2,1H3,(H2,28,32)
InChIKeyMFOVNQPXJSGJPL-UHFFFAOYSA-N
MW468.47 g/mol
LogP4.19
Rot. Bonds4

About 7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-8-(3-methylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-8-(3-methylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 146490908) has the molecular formula C25H18F2N8 and a molecular weight of 468.47 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-8-(3-methylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

Compound Name7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-8-(3-methylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
PubChem CID146490908
Molecular FormulaC25H18F2N8
Molecular Weight468.47 g/mol
Exact Mass468.16
IUPAC Name7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-8-(3-methylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCn1cnc2ccc(-c3c(-c4ccc(F)cc4)nc(N)n4nc(Cc5ncccc5F)nc34)cc21
InChIInChI=1S/C25H18F2N8/c1-34-13-30-18-9-6-15(11-20(18)34)22-23(14-4-7-16(26)8-5-14)32-25(28)35-24(22)31-21(33-35)12-19-17(27)3-2-10-29-19/h2-11,13H,12H2,1H3,(H2,28,32)
InChIKeyMFOVNQPXJSGJPL-UHFFFAOYSA-N
XLogP4.19
TPSA99.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-8-(3-methylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The IUPAC name of 7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-8-(3-methylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 146490908) is 7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-8-(3-methylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.
What is the SMILES notation for 7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-8-(3-methylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The canonical SMILES for 7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-8-(3-methylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is Cn1cnc2ccc(-c3c(-c4ccc(F)cc4)nc(N)n4nc(Cc5ncccc5F)nc34)cc21.
What is the InChIKey of 7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-8-(3-methylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The InChIKey is MFOVNQPXJSGJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N8/c1-34-13-30-18-9-6-15(11-20(18)34)22-23(14-4-7-16(26)8-5-14)32-25(28)35-24(22)31-21(33-35)12-19-17(27)3-2-10-29-19/h2-11,13H,12H2,1H3,(H2,28,32).
What are the key properties of 7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-8-(3-methylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-8-(3-methylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 468.47 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-8-(3-methylbenzimidazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 146490908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).