1-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-3-(2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazin-7-yl)urea

C18H17F2N7O2 — CID 156772537

IUPAC1-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-3-(2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazin-7-yl)urea
SMILESCc1cn2ncc(NC(=O)Nc3cnc(OC(F)F)c(C#N)c3)c(C(C)C)c2n1
InChIInChI=1S/C18H17F2N7O2/c1-9(2)14-13(7-23-27-8-10(3)24-15(14)27)26-18(28)25-12-4-11(5-21)16(22-6-12)29-17(19)20/h4,6-9,17H,1-3H3,(H2,25,26,28)
InChIKeyAKHKZRPYHHOYOV-UHFFFAOYSA-N
MW401.38 g/mol
LogP3.67
Rot. Bonds5

About 1-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-3-(2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazin-7-yl)urea

1-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-3-(2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazin-7-yl)urea (PubChem CID 156772537) has the molecular formula C18H17F2N7O2 and a molecular weight of 401.38 g/mol. Its IUPAC name is 1-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-3-(2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazin-7-yl)urea.

Molecular Properties

Compound Name1-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-3-(2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazin-7-yl)urea
PubChem CID156772537
Molecular FormulaC18H17F2N7O2
Molecular Weight401.38 g/mol
Exact Mass401.14
IUPAC Name1-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-3-(2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazin-7-yl)urea
SMILESCc1cn2ncc(NC(=O)Nc3cnc(OC(F)F)c(C#N)c3)c(C(C)C)c2n1
InChIInChI=1S/C18H17F2N7O2/c1-9(2)14-13(7-23-27-8-10(3)24-15(14)27)26-18(28)25-12-4-11(5-21)16(22-6-12)29-17(19)20/h4,6-9,17H,1-3H3,(H2,25,26,28)
InChIKeyAKHKZRPYHHOYOV-UHFFFAOYSA-N
XLogP3.67
TPSA117.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Pyrazolo[1,5-a]-1,3,5-triazine, 13-13
CID 42618219
1-[7-[(1S)-1-methoxyethyl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
CID 127050189
4-(2-(6-methoxypyridin-3-ylamino)-5-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine
CID 49785518
N-[(3R)-1-[3-(6-methoxy-3-pyridinyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
CID 135217254
2-[2-(difluoromethoxy)pyridin-3-yl]-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one
CID 129139914
5-[[2-(Difluoromethoxy)pyridin-3-yl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146383295
N-[(1S,2R)-2-fluorocyclopropyl]-5-[(2-methoxy-5-methyl-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 154702452
US20240025908, Example 23
CID 170680057
US20240025908, Example 10
CID 170680070
US20240025908, Example 25
CID 170680073
6-(6-methoxy-3-pyridinyl)-N-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-3-amine
CID 134809072
7H-Imidazo[4,5-c]pyridazine, 7-ethyl-4-(2-methoxy-4-pyridinyl)-
CID 155539210

Frequently Asked Questions

What is the IUPAC name of 1-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-3-(2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazin-7-yl)urea?
The IUPAC name of 1-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-3-(2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazin-7-yl)urea (CID 156772537) is 1-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-3-(2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazin-7-yl)urea.
What is the SMILES notation for 1-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-3-(2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazin-7-yl)urea?
The canonical SMILES for 1-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-3-(2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazin-7-yl)urea is Cc1cn2ncc(NC(=O)Nc3cnc(OC(F)F)c(C#N)c3)c(C(C)C)c2n1.
What is the InChIKey of 1-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-3-(2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazin-7-yl)urea?
The InChIKey is AKHKZRPYHHOYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N7O2/c1-9(2)14-13(7-23-27-8-10(3)24-15(14)27)26-18(28)25-12-4-11(5-21)16(22-6-12)29-17(19)20/h4,6-9,17H,1-3H3,(H2,25,26,28).
What are the key properties of 1-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-3-(2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazin-7-yl)urea?
1-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-3-(2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazin-7-yl)urea has a molecular weight of 401.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-3-(2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazin-7-yl)urea is sourced from PubChem (CID 156772537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).