4-[difluoro-(1-methylindazol-4-yl)sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide

C19H20F2N6O3S — CID 122430260

IUPAC4-[difluoro-(1-methylindazol-4-yl)sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
SMILESCn1ncc2c(S(=O)(=O)C(F)(F)C3CCN(C(=O)Nc4ccnnc4)CC3)cccc21
InChIInChI=1S/C19H20F2N6O3S/c1-26-16-3-2-4-17(15(16)12-24-26)31(29,30)19(20,21)13-6-9-27(10-7-13)18(28)25-14-5-8-22-23-11-14/h2-5,8,11-13H,6-7,9-10H2,1H3,(H,22,25,28)
InChIKeyLTOGGGZYTLSDND-UHFFFAOYSA-N
MW450.47 g/mol
LogP2.67
Rot. Bonds4

About 4-[difluoro-(1-methylindazol-4-yl)sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide

4-[difluoro-(1-methylindazol-4-yl)sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide (PubChem CID 122430260) has the molecular formula C19H20F2N6O3S and a molecular weight of 450.47 g/mol. Its IUPAC name is 4-[difluoro-(1-methylindazol-4-yl)sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[difluoro-(1-methylindazol-4-yl)sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
PubChem CID122430260
Molecular FormulaC19H20F2N6O3S
Molecular Weight450.47 g/mol
Exact Mass450.13
IUPAC Name4-[difluoro-(1-methylindazol-4-yl)sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
SMILESCn1ncc2c(S(=O)(=O)C(F)(F)C3CCN(C(=O)Nc4ccnnc4)CC3)cccc21
InChIInChI=1S/C19H20F2N6O3S/c1-26-16-3-2-4-17(15(16)12-24-26)31(29,30)19(20,21)13-6-9-27(10-7-13)18(28)25-14-5-8-22-23-11-14/h2-5,8,11-13H,6-7,9-10H2,1H3,(H,22,25,28)
InChIKeyLTOGGGZYTLSDND-UHFFFAOYSA-N
XLogP2.67
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-(1-methylindazol-4-yl)sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide?
The IUPAC name of 4-[difluoro-(1-methylindazol-4-yl)sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide (CID 122430260) is 4-[difluoro-(1-methylindazol-4-yl)sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[difluoro-(1-methylindazol-4-yl)sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide?
The canonical SMILES for 4-[difluoro-(1-methylindazol-4-yl)sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide is Cn1ncc2c(S(=O)(=O)C(F)(F)C3CCN(C(=O)Nc4ccnnc4)CC3)cccc21.
What is the InChIKey of 4-[difluoro-(1-methylindazol-4-yl)sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide?
The InChIKey is LTOGGGZYTLSDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N6O3S/c1-26-16-3-2-4-17(15(16)12-24-26)31(29,30)19(20,21)13-6-9-27(10-7-13)18(28)25-14-5-8-22-23-11-14/h2-5,8,11-13H,6-7,9-10H2,1H3,(H,22,25,28).
What are the key properties of 4-[difluoro-(1-methylindazol-4-yl)sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide?
4-[difluoro-(1-methylindazol-4-yl)sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide has a molecular weight of 450.47 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro-(1-methylindazol-4-yl)sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide is sourced from PubChem (CID 122430260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).