N-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide

C18H17F3N6O3S — CID 146600549

IUPACN-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(C(=O)NC2CC2)nc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C18H17F3N6O3S/c1-3-31(29,30)12-7-6-10(17(28)22-9-4-5-9)23-14(12)16-24-11-8-13(18(19,20)21)25-26-15(11)27(16)2/h6-9H,3-5H2,1-2H3,(H,22,28)
InChIKeyJIVQUPVODDLKTK-UHFFFAOYSA-N
MW454.43 g/mol
LogP2.13
Rot. Bonds5

About N-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide

N-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide (PubChem CID 146600549) has the molecular formula C18H17F3N6O3S and a molecular weight of 454.43 g/mol. Its IUPAC name is N-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide
PubChem CID146600549
Molecular FormulaC18H17F3N6O3S
Molecular Weight454.43 g/mol
Exact Mass454.10
IUPAC NameN-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(C(=O)NC2CC2)nc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C18H17F3N6O3S/c1-3-31(29,30)12-7-6-10(17(28)22-9-4-5-9)23-14(12)16-24-11-8-13(18(19,20)21)25-26-15(11)27(16)2/h6-9H,3-5H2,1-2H3,(H,22,28)
InChIKeyJIVQUPVODDLKTK-UHFFFAOYSA-N
XLogP2.13
TPSA119.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide?
The IUPAC name of N-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide (CID 146600549) is N-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide?
The canonical SMILES for N-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide is CCS(=O)(=O)c1ccc(C(=O)NC2CC2)nc1-c1nc2cc(C(F)(F)F)nnc2n1C.
What is the InChIKey of N-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide?
The InChIKey is JIVQUPVODDLKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O3S/c1-3-31(29,30)12-7-6-10(17(28)22-9-4-5-9)23-14(12)16-24-11-8-13(18(19,20)21)25-26-15(11)27(16)2/h6-9H,3-5H2,1-2H3,(H,22,28).
What are the key properties of N-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide?
N-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide has a molecular weight of 454.43 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146600549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).