4-[4-[(2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-3-yl]-2-methylbut-3-yn-2-ol

C19H20F2N4O3 — CID 167062214

IUPAC4-[4-[(2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-3-yl]-2-methylbut-3-yn-2-ol
SMILESCOc1ncc(-c2cc(C3C[C@@H]3C(F)F)c(C#CC(C)(C)O)nn2)c(OC)n1
InChIInChI=1S/C19H20F2N4O3/c1-19(2,26)6-5-14-11(10-7-12(10)16(20)21)8-15(25-24-14)13-9-22-18(28-4)23-17(13)27-3/h8-10,12,16,26H,7H2,1-4H3/t10?,12-/m0/s1
InChIKeyOYAYMTIWQXXOMX-KFJBMODSSA-N
MW390.39 g/mol
LogP2.44
Rot. Bonds5

About 4-[4-[(2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-3-yl]-2-methylbut-3-yn-2-ol

4-[4-[(2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-3-yl]-2-methylbut-3-yn-2-ol (PubChem CID 167062214) has the molecular formula C19H20F2N4O3 and a molecular weight of 390.39 g/mol. Its IUPAC name is 4-[4-[(2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-3-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[4-[(2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-3-yl]-2-methylbut-3-yn-2-ol
PubChem CID167062214
Molecular FormulaC19H20F2N4O3
Molecular Weight390.39 g/mol
Exact Mass390.15
IUPAC Name4-[4-[(2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-3-yl]-2-methylbut-3-yn-2-ol
SMILESCOc1ncc(-c2cc(C3C[C@@H]3C(F)F)c(C#CC(C)(C)O)nn2)c(OC)n1
InChIInChI=1S/C19H20F2N4O3/c1-19(2,26)6-5-14-11(10-7-12(10)16(20)21)8-15(25-24-14)13-9-22-18(28-4)23-17(13)27-3/h8-10,12,16,26H,7H2,1-4H3/t10?,12-/m0/s1
InChIKeyOYAYMTIWQXXOMX-KFJBMODSSA-N
XLogP2.44
TPSA90.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-3-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[4-[(2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-3-yl]-2-methylbut-3-yn-2-ol (CID 167062214) is 4-[4-[(2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-3-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[4-[(2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-3-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[4-[(2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-3-yl]-2-methylbut-3-yn-2-ol is COc1ncc(-c2cc(C3C[C@@H]3C(F)F)c(C#CC(C)(C)O)nn2)c(OC)n1.
What is the InChIKey of 4-[4-[(2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-3-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is OYAYMTIWQXXOMX-KFJBMODSSA-N. The full InChI is InChI=1S/C19H20F2N4O3/c1-19(2,26)6-5-14-11(10-7-12(10)16(20)21)8-15(25-24-14)13-9-22-18(28-4)23-17(13)27-3/h8-10,12,16,26H,7H2,1-4H3/t10?,12-/m0/s1.
What are the key properties of 4-[4-[(2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-3-yl]-2-methylbut-3-yn-2-ol?
4-[4-[(2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-3-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 390.39 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-3-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 167062214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).