2-[6-chloro-5-(2,6-difluorophenyl)-4-(3,5-dimethoxyphenyl)pyridazin-3-yl]acetonitrile

C20H14ClF2N3O2 — CID 86665919

IUPAC2-[6-chloro-5-(2,6-difluorophenyl)-4-(3,5-dimethoxyphenyl)pyridazin-3-yl]acetonitrile
SMILESCOc1cc(OC)cc(-c2c(CC#N)nnc(Cl)c2-c2c(F)cccc2F)c1
InChIInChI=1S/C20H14ClF2N3O2/c1-27-12-8-11(9-13(10-12)28-2)17-16(6-7-24)25-26-20(21)19(17)18-14(22)4-3-5-15(18)23/h3-5,8-10H,6H2,1-2H3
InChIKeyKBPAVFGACUJDQC-UHFFFAOYSA-N
MW401.80 g/mol
LogP4.83
Rot. Bonds5

About 2-[6-chloro-5-(2,6-difluorophenyl)-4-(3,5-dimethoxyphenyl)pyridazin-3-yl]acetonitrile

2-[6-chloro-5-(2,6-difluorophenyl)-4-(3,5-dimethoxyphenyl)pyridazin-3-yl]acetonitrile (PubChem CID 86665919) has the molecular formula C20H14ClF2N3O2 and a molecular weight of 401.80 g/mol. Its IUPAC name is 2-[6-chloro-5-(2,6-difluorophenyl)-4-(3,5-dimethoxyphenyl)pyridazin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-chloro-5-(2,6-difluorophenyl)-4-(3,5-dimethoxyphenyl)pyridazin-3-yl]acetonitrile
PubChem CID86665919
Molecular FormulaC20H14ClF2N3O2
Molecular Weight401.80 g/mol
Exact Mass401.07
IUPAC Name2-[6-chloro-5-(2,6-difluorophenyl)-4-(3,5-dimethoxyphenyl)pyridazin-3-yl]acetonitrile
SMILESCOc1cc(OC)cc(-c2c(CC#N)nnc(Cl)c2-c2c(F)cccc2F)c1
InChIInChI=1S/C20H14ClF2N3O2/c1-27-12-8-11(9-13(10-12)28-2)17-16(6-7-24)25-26-20(21)19(17)18-14(22)4-3-5-15(18)23/h3-5,8-10H,6H2,1-2H3
InChIKeyKBPAVFGACUJDQC-UHFFFAOYSA-N
XLogP4.83
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.80
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-(2,6-difluorophenyl)-4-(3,5-dimethoxyphenyl)pyridazin-3-yl]acetonitrile?
The IUPAC name of 2-[6-chloro-5-(2,6-difluorophenyl)-4-(3,5-dimethoxyphenyl)pyridazin-3-yl]acetonitrile (CID 86665919) is 2-[6-chloro-5-(2,6-difluorophenyl)-4-(3,5-dimethoxyphenyl)pyridazin-3-yl]acetonitrile.
What is the SMILES notation for 2-[6-chloro-5-(2,6-difluorophenyl)-4-(3,5-dimethoxyphenyl)pyridazin-3-yl]acetonitrile?
The canonical SMILES for 2-[6-chloro-5-(2,6-difluorophenyl)-4-(3,5-dimethoxyphenyl)pyridazin-3-yl]acetonitrile is COc1cc(OC)cc(-c2c(CC#N)nnc(Cl)c2-c2c(F)cccc2F)c1.
What is the InChIKey of 2-[6-chloro-5-(2,6-difluorophenyl)-4-(3,5-dimethoxyphenyl)pyridazin-3-yl]acetonitrile?
The InChIKey is KBPAVFGACUJDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF2N3O2/c1-27-12-8-11(9-13(10-12)28-2)17-16(6-7-24)25-26-20(21)19(17)18-14(22)4-3-5-15(18)23/h3-5,8-10H,6H2,1-2H3.
What are the key properties of 2-[6-chloro-5-(2,6-difluorophenyl)-4-(3,5-dimethoxyphenyl)pyridazin-3-yl]acetonitrile?
2-[6-chloro-5-(2,6-difluorophenyl)-4-(3,5-dimethoxyphenyl)pyridazin-3-yl]acetonitrile has a molecular weight of 401.80 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-(2,6-difluorophenyl)-4-(3,5-dimethoxyphenyl)pyridazin-3-yl]acetonitrile is sourced from PubChem (CID 86665919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).