N-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide

C19H17F5N6O3S — CID 142465387

IUPACN-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(C(=O)NC2CC2)nc1-c1nc2cc(C(F)(F)C(F)(F)F)nnc2n1C
InChIInChI=1S/C19H17F5N6O3S/c1-3-34(32,33)12-7-6-10(17(31)25-9-4-5-9)26-14(12)16-27-11-8-13(18(20,21)19(22,23)24)28-29-15(11)30(16)2/h6-9H,3-5H2,1-2H3,(H,25,31)
InChIKeyTZHBDMMTNVVYEN-UHFFFAOYSA-N
MW504.44 g/mol
LogP2.77
Rot. Bonds6

About N-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide

N-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide (PubChem CID 142465387) has the molecular formula C19H17F5N6O3S and a molecular weight of 504.44 g/mol. Its IUPAC name is N-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide
PubChem CID142465387
Molecular FormulaC19H17F5N6O3S
Molecular Weight504.44 g/mol
Exact Mass504.10
IUPAC NameN-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(C(=O)NC2CC2)nc1-c1nc2cc(C(F)(F)C(F)(F)F)nnc2n1C
InChIInChI=1S/C19H17F5N6O3S/c1-3-34(32,33)12-7-6-10(17(31)25-9-4-5-9)26-14(12)16-27-11-8-13(18(20,21)19(22,23)24)28-29-15(11)30(16)2/h6-9H,3-5H2,1-2H3,(H,25,31)
InChIKeyTZHBDMMTNVVYEN-UHFFFAOYSA-N
XLogP2.77
TPSA119.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide?
The IUPAC name of N-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide (CID 142465387) is N-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide?
The canonical SMILES for N-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide is CCS(=O)(=O)c1ccc(C(=O)NC2CC2)nc1-c1nc2cc(C(F)(F)C(F)(F)F)nnc2n1C.
What is the InChIKey of N-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide?
The InChIKey is TZHBDMMTNVVYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5N6O3S/c1-3-34(32,33)12-7-6-10(17(31)25-9-4-5-9)26-14(12)16-27-11-8-13(18(20,21)19(22,23)24)28-29-15(11)30(16)2/h6-9H,3-5H2,1-2H3,(H,25,31).
What are the key properties of N-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide?
N-cyclopropyl-5-ethylsulfonyl-6-[7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide has a molecular weight of 504.44 g/mol, XLogP of 2.77, 6 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-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazin-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 142465387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).