3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-[6-(difluoromethyl)-3-pyridinyl]-6-methylpyridazine

C18H12ClF4N3O — CID 87327385

IUPAC3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-[6-(difluoromethyl)-3-pyridinyl]-6-methylpyridazine
SMILESCOc1cc(F)c(-c2c(Cl)nnc(C)c2-c2ccc(C(F)F)nc2)c(F)c1
InChIInChI=1S/C18H12ClF4N3O/c1-8-14(9-3-4-13(18(22)23)24-7-9)16(17(19)26-25-8)15-11(20)5-10(27-2)6-12(15)21/h3-7,18H,1-2H3
InChIKeyVHZRUSFPZNNOOB-UHFFFAOYSA-N
MW397.76 g/mol
LogP5.39
Rot. Bonds4

About 3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-[6-(difluoromethyl)-3-pyridinyl]-6-methylpyridazine

3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-[6-(difluoromethyl)-3-pyridinyl]-6-methylpyridazine (PubChem CID 87327385) has the molecular formula C18H12ClF4N3O and a molecular weight of 397.76 g/mol. Its IUPAC name is 3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-[6-(difluoromethyl)-3-pyridinyl]-6-methylpyridazine.

Molecular Properties

Compound Name3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-[6-(difluoromethyl)-3-pyridinyl]-6-methylpyridazine
PubChem CID87327385
Molecular FormulaC18H12ClF4N3O
Molecular Weight397.76 g/mol
Exact Mass397.06
IUPAC Name3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-[6-(difluoromethyl)-3-pyridinyl]-6-methylpyridazine
SMILESCOc1cc(F)c(-c2c(Cl)nnc(C)c2-c2ccc(C(F)F)nc2)c(F)c1
InChIInChI=1S/C18H12ClF4N3O/c1-8-14(9-3-4-13(18(22)23)24-7-9)16(17(19)26-25-8)15-11(20)5-10(27-2)6-12(15)21/h3-7,18H,1-2H3
InChIKeyVHZRUSFPZNNOOB-UHFFFAOYSA-N
XLogP5.39
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.76
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-[6-(difluoromethyl)-3-pyridinyl]-6-methylpyridazine?
The IUPAC name of 3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-[6-(difluoromethyl)-3-pyridinyl]-6-methylpyridazine (CID 87327385) is 3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-[6-(difluoromethyl)-3-pyridinyl]-6-methylpyridazine.
What is the SMILES notation for 3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-[6-(difluoromethyl)-3-pyridinyl]-6-methylpyridazine?
The canonical SMILES for 3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-[6-(difluoromethyl)-3-pyridinyl]-6-methylpyridazine is COc1cc(F)c(-c2c(Cl)nnc(C)c2-c2ccc(C(F)F)nc2)c(F)c1.
What is the InChIKey of 3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-[6-(difluoromethyl)-3-pyridinyl]-6-methylpyridazine?
The InChIKey is VHZRUSFPZNNOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF4N3O/c1-8-14(9-3-4-13(18(22)23)24-7-9)16(17(19)26-25-8)15-11(20)5-10(27-2)6-12(15)21/h3-7,18H,1-2H3.
What are the key properties of 3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-[6-(difluoromethyl)-3-pyridinyl]-6-methylpyridazine?
3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-[6-(difluoromethyl)-3-pyridinyl]-6-methylpyridazine has a molecular weight of 397.76 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-[6-(difluoromethyl)-3-pyridinyl]-6-methylpyridazine is sourced from PubChem (CID 87327385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).