3-[3,5-dichloro-6-(propylamino)-2-pyridinyl]-5-fluorobenzonitrile

C15H12Cl2FN3 — CID 102753566

IUPAC3-[3,5-dichloro-6-(propylamino)-2-pyridinyl]-5-fluorobenzonitrile
SMILESCCCNc1nc(-c2cc(F)cc(C#N)c2)c(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2FN3/c1-2-3-20-15-13(17)7-12(16)14(21-15)10-4-9(8-19)5-11(18)6-10/h4-7H,2-3H2,1H3,(H,20,21)
InChIKeyNZVRIITYMZAHNK-UHFFFAOYSA-N
MW324.19 g/mol
LogP4.89
Rot. Bonds4

About 3-[3,5-dichloro-6-(propylamino)-2-pyridinyl]-5-fluorobenzonitrile

3-[3,5-dichloro-6-(propylamino)-2-pyridinyl]-5-fluorobenzonitrile (PubChem CID 102753566) has the molecular formula C15H12Cl2FN3 and a molecular weight of 324.19 g/mol. Its IUPAC name is 3-[3,5-dichloro-6-(propylamino)-2-pyridinyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[3,5-dichloro-6-(propylamino)-2-pyridinyl]-5-fluorobenzonitrile
PubChem CID102753566
Molecular FormulaC15H12Cl2FN3
Molecular Weight324.19 g/mol
Exact Mass323.04
IUPAC Name3-[3,5-dichloro-6-(propylamino)-2-pyridinyl]-5-fluorobenzonitrile
SMILESCCCNc1nc(-c2cc(F)cc(C#N)c2)c(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2FN3/c1-2-3-20-15-13(17)7-12(16)14(21-15)10-4-9(8-19)5-11(18)6-10/h4-7H,2-3H2,1H3,(H,20,21)
InChIKeyNZVRIITYMZAHNK-UHFFFAOYSA-N
XLogP4.89
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-6-(propylamino)-2-pyridinyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[3,5-dichloro-6-(propylamino)-2-pyridinyl]-5-fluorobenzonitrile (CID 102753566) is 3-[3,5-dichloro-6-(propylamino)-2-pyridinyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[3,5-dichloro-6-(propylamino)-2-pyridinyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[3,5-dichloro-6-(propylamino)-2-pyridinyl]-5-fluorobenzonitrile is CCCNc1nc(-c2cc(F)cc(C#N)c2)c(Cl)cc1Cl.
What is the InChIKey of 3-[3,5-dichloro-6-(propylamino)-2-pyridinyl]-5-fluorobenzonitrile?
The InChIKey is NZVRIITYMZAHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2FN3/c1-2-3-20-15-13(17)7-12(16)14(21-15)10-4-9(8-19)5-11(18)6-10/h4-7H,2-3H2,1H3,(H,20,21).
What are the key properties of 3-[3,5-dichloro-6-(propylamino)-2-pyridinyl]-5-fluorobenzonitrile?
3-[3,5-dichloro-6-(propylamino)-2-pyridinyl]-5-fluorobenzonitrile has a molecular weight of 324.19 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dichloro-6-(propylamino)-2-pyridinyl]-5-fluorobenzonitrile is sourced from PubChem (CID 102753566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).