1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea

C16H16F3N7O3S — CID 142465397

IUPAC1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea
SMILESCCS(=O)(=O)c1ccc(NC(=O)NC)nc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C16H16F3N7O3S/c1-4-30(28,29)9-5-6-11(23-15(27)20-2)22-12(9)14-21-8-7-10(16(17,18)19)24-25-13(8)26(14)3/h5-7H,4H2,1-3H3,(H2,20,22,23,27)
InChIKeyIDFGIECSTAMOOT-UHFFFAOYSA-N
MW443.41 g/mol
LogP1.99
Rot. Bonds4

About 1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea

1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea (PubChem CID 142465397) has the molecular formula C16H16F3N7O3S and a molecular weight of 443.41 g/mol. Its IUPAC name is 1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea.

Molecular Properties

Compound Name1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea
PubChem CID142465397
Molecular FormulaC16H16F3N7O3S
Molecular Weight443.41 g/mol
Exact Mass443.10
IUPAC Name1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea
SMILESCCS(=O)(=O)c1ccc(NC(=O)NC)nc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C16H16F3N7O3S/c1-4-30(28,29)9-5-6-11(23-15(27)20-2)22-12(9)14-21-8-7-10(16(17,18)19)24-25-13(8)26(14)3/h5-7H,4H2,1-3H3,(H2,20,22,23,27)
InChIKeyIDFGIECSTAMOOT-UHFFFAOYSA-N
XLogP1.99
TPSA131.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea?
The IUPAC name of 1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea (CID 142465397) is 1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea.
What is the SMILES notation for 1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea?
The canonical SMILES for 1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea is CCS(=O)(=O)c1ccc(NC(=O)NC)nc1-c1nc2cc(C(F)(F)F)nnc2n1C.
What is the InChIKey of 1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea?
The InChIKey is IDFGIECSTAMOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N7O3S/c1-4-30(28,29)9-5-6-11(23-15(27)20-2)22-12(9)14-21-8-7-10(16(17,18)19)24-25-13(8)26(14)3/h5-7H,4H2,1-3H3,(H2,20,22,23,27).
What are the key properties of 1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea?
1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea has a molecular weight of 443.41 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-2-pyridinyl]-3-methylurea is sourced from PubChem (CID 142465397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).