2-[5-(azetidin-3-yl)-7-(difluoromethyl)pyrrolo[3,2-c]pyridazin-3-yl]phenol

C16H14F2N4O — CID 170334226

IUPAC2-[5-(azetidin-3-yl)-7-(difluoromethyl)pyrrolo[3,2-c]pyridazin-3-yl]phenol
SMILESOc1ccccc1-c1cc2c(nn1)c(C(F)F)cn2C1CNC1
InChIInChI=1S/C16H14F2N4O/c17-16(18)11-8-22(9-6-19-7-9)13-5-12(20-21-15(11)13)10-3-1-2-4-14(10)23/h1-5,8-9,16,19,23H,6-7H2
InChIKeyMJWSELXAOGCBIZ-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.89
Rot. Bonds3

About 2-[5-(azetidin-3-yl)-7-(difluoromethyl)pyrrolo[3,2-c]pyridazin-3-yl]phenol

2-[5-(azetidin-3-yl)-7-(difluoromethyl)pyrrolo[3,2-c]pyridazin-3-yl]phenol (PubChem CID 170334226) has the molecular formula C16H14F2N4O and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-[5-(azetidin-3-yl)-7-(difluoromethyl)pyrrolo[3,2-c]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[5-(azetidin-3-yl)-7-(difluoromethyl)pyrrolo[3,2-c]pyridazin-3-yl]phenol
PubChem CID170334226
Molecular FormulaC16H14F2N4O
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name2-[5-(azetidin-3-yl)-7-(difluoromethyl)pyrrolo[3,2-c]pyridazin-3-yl]phenol
SMILESOc1ccccc1-c1cc2c(nn1)c(C(F)F)cn2C1CNC1
InChIInChI=1S/C16H14F2N4O/c17-16(18)11-8-22(9-6-19-7-9)13-5-12(20-21-15(11)13)10-3-1-2-4-14(10)23/h1-5,8-9,16,19,23H,6-7H2
InChIKeyMJWSELXAOGCBIZ-UHFFFAOYSA-N
XLogP2.89
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[2-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanal
CID 170581430
2-(3-amino-1-piperidin-3-ylpyrazolo[4,3-c]pyridazin-6-yl)phenol
CID 168896538
2-[3-(ethylamino)-1-piperidin-4-ylpyrazolo[4,3-c]pyridazin-6-yl]phenol
CID 168896307
2-[7-(azetidin-3-yl)cinnolin-3-yl]phenol
CID 170350851
2-[5-cyclopropyl-6-[(3R)-pyrrolidin-3-yl]pyrrolo[3,2-c]pyridazin-3-yl]phenol
CID 170334172
(2S,4R)-1-[(2R)-2-[3-[2-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170334251
2-[6-(azetidin-3-ylmethyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
CID 163374090
2-(6-pyrrolidin-3-yloxypyridazin-3-yl)phenol
CID 175959585
2-[6-cyclobutyl-7-(difluoromethyl)pyrrolo[2,3-c]pyridazin-3-yl]phenol
CID 174180353
CID 170581647
CID 170581647
2-[3-amino-1-(1-methylpiperidin-3-yl)pyrazolo[4,3-c]pyridazin-6-yl]phenol
CID 170180644
2-(6-amino-5-propan-2-ylpyridazin-3-yl)phenol
CID 137029503

Frequently Asked Questions

What is the IUPAC name of 2-[5-(azetidin-3-yl)-7-(difluoromethyl)pyrrolo[3,2-c]pyridazin-3-yl]phenol?
The IUPAC name of 2-[5-(azetidin-3-yl)-7-(difluoromethyl)pyrrolo[3,2-c]pyridazin-3-yl]phenol (CID 170334226) is 2-[5-(azetidin-3-yl)-7-(difluoromethyl)pyrrolo[3,2-c]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[5-(azetidin-3-yl)-7-(difluoromethyl)pyrrolo[3,2-c]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[5-(azetidin-3-yl)-7-(difluoromethyl)pyrrolo[3,2-c]pyridazin-3-yl]phenol is Oc1ccccc1-c1cc2c(nn1)c(C(F)F)cn2C1CNC1.
What is the InChIKey of 2-[5-(azetidin-3-yl)-7-(difluoromethyl)pyrrolo[3,2-c]pyridazin-3-yl]phenol?
The InChIKey is MJWSELXAOGCBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O/c17-16(18)11-8-22(9-6-19-7-9)13-5-12(20-21-15(11)13)10-3-1-2-4-14(10)23/h1-5,8-9,16,19,23H,6-7H2.
What are the key properties of 2-[5-(azetidin-3-yl)-7-(difluoromethyl)pyrrolo[3,2-c]pyridazin-3-yl]phenol?
2-[5-(azetidin-3-yl)-7-(difluoromethyl)pyrrolo[3,2-c]pyridazin-3-yl]phenol has a molecular weight of 316.31 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azetidin-3-yl)-7-(difluoromethyl)pyrrolo[3,2-c]pyridazin-3-yl]phenol is sourced from PubChem (CID 170334226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).