1-[2-cyclopropyl-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea

C22H22F5N7O2 — CID 137377692

IUPAC1-[2-cyclopropyl-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
SMILESCc1cc(CNC(=O)Nc2cc(OCC(F)F)nc(C3CC3)c2)nnc1-c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C22H22F5N7O2/c1-11-5-14(31-32-19(11)15-9-34(2)33-20(15)22(25,26)27)8-28-21(35)29-13-6-16(12-3-4-12)30-18(7-13)36-10-17(23)24/h5-7,9,12,17H,3-4,8,10H2,1-2H3,(H2,28,29,30,35)
InChIKeyZBFJSOZFLZMVCD-UHFFFAOYSA-N
MW511.46 g/mol
LogP4.44
Rot. Bonds8

About 1-[2-cyclopropyl-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea

1-[2-cyclopropyl-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (PubChem CID 137377692) has the molecular formula C22H22F5N7O2 and a molecular weight of 511.46 g/mol. Its IUPAC name is 1-[2-cyclopropyl-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[2-cyclopropyl-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
PubChem CID137377692
Molecular FormulaC22H22F5N7O2
Molecular Weight511.46 g/mol
Exact Mass511.18
IUPAC Name1-[2-cyclopropyl-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
SMILESCc1cc(CNC(=O)Nc2cc(OCC(F)F)nc(C3CC3)c2)nnc1-c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C22H22F5N7O2/c1-11-5-14(31-32-19(11)15-9-34(2)33-20(15)22(25,26)27)8-28-21(35)29-13-6-16(12-3-4-12)30-18(7-13)36-10-17(23)24/h5-7,9,12,17H,3-4,8,10H2,1-2H3,(H2,28,29,30,35)
InChIKeyZBFJSOZFLZMVCD-UHFFFAOYSA-N
XLogP4.44
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-cyclopropyl-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopropyl-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The IUPAC name of 1-[2-cyclopropyl-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (CID 137377692) is 1-[2-cyclopropyl-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea.
What is the SMILES notation for 1-[2-cyclopropyl-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The canonical SMILES for 1-[2-cyclopropyl-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea is Cc1cc(CNC(=O)Nc2cc(OCC(F)F)nc(C3CC3)c2)nnc1-c1cn(C)nc1C(F)(F)F.
What is the InChIKey of 1-[2-cyclopropyl-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The InChIKey is ZBFJSOZFLZMVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F5N7O2/c1-11-5-14(31-32-19(11)15-9-34(2)33-20(15)22(25,26)27)8-28-21(35)29-13-6-16(12-3-4-12)30-18(7-13)36-10-17(23)24/h5-7,9,12,17H,3-4,8,10H2,1-2H3,(H2,28,29,30,35).
What are the key properties of 1-[2-cyclopropyl-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
1-[2-cyclopropyl-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea has a molecular weight of 511.46 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopropyl-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea is sourced from PubChem (CID 137377692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).