2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N-methylimidazo[1,5-b]pyridazine-5-carboxamide

C20H15ClF2N6O4S — CID 164594802

IUPAC2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N-methylimidazo[1,5-b]pyridazine-5-carboxamide
SMILESCNC(=O)c1ncn2nc(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ccc12
InChIInChI=1S/C20H15ClF2N6O4S/c1-24-19(30)18-14-6-5-12(27-29(14)9-26-18)16-11(22)3-4-13(17(16)23)28-34(31,32)15-7-10(21)8-25-20(15)33-2/h3-9,28H,1-2H3,(H,24,30)
InChIKeyDEMIJBHEBVXGEO-UHFFFAOYSA-N
MW508.89 g/mol
LogP2.89
Rot. Bonds6

About 2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N-methylimidazo[1,5-b]pyridazine-5-carboxamide

2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N-methylimidazo[1,5-b]pyridazine-5-carboxamide (PubChem CID 164594802) has the molecular formula C20H15ClF2N6O4S and a molecular weight of 508.89 g/mol. Its IUPAC name is 2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N-methylimidazo[1,5-b]pyridazine-5-carboxamide.

Molecular Properties

Compound Name2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N-methylimidazo[1,5-b]pyridazine-5-carboxamide
PubChem CID164594802
Molecular FormulaC20H15ClF2N6O4S
Molecular Weight508.89 g/mol
Exact Mass508.05
IUPAC Name2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N-methylimidazo[1,5-b]pyridazine-5-carboxamide
SMILESCNC(=O)c1ncn2nc(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ccc12
InChIInChI=1S/C20H15ClF2N6O4S/c1-24-19(30)18-14-6-5-12(27-29(14)9-26-18)16-11(22)3-4-13(17(16)23)28-34(31,32)15-7-10(21)8-25-20(15)33-2/h3-9,28H,1-2H3,(H,24,30)
InChIKeyDEMIJBHEBVXGEO-UHFFFAOYSA-N
XLogP2.89
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.89
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N-methylimidazo[1,5-b]pyridazine-5-carboxamide?
The IUPAC name of 2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N-methylimidazo[1,5-b]pyridazine-5-carboxamide (CID 164594802) is 2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N-methylimidazo[1,5-b]pyridazine-5-carboxamide.
What is the SMILES notation for 2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N-methylimidazo[1,5-b]pyridazine-5-carboxamide?
The canonical SMILES for 2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N-methylimidazo[1,5-b]pyridazine-5-carboxamide is CNC(=O)c1ncn2nc(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ccc12.
What is the InChIKey of 2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N-methylimidazo[1,5-b]pyridazine-5-carboxamide?
The InChIKey is DEMIJBHEBVXGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N6O4S/c1-24-19(30)18-14-6-5-12(27-29(14)9-26-18)16-11(22)3-4-13(17(16)23)28-34(31,32)15-7-10(21)8-25-20(15)33-2/h3-9,28H,1-2H3,(H,24,30).
What are the key properties of 2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N-methylimidazo[1,5-b]pyridazine-5-carboxamide?
2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N-methylimidazo[1,5-b]pyridazine-5-carboxamide has a molecular weight of 508.89 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N-methylimidazo[1,5-b]pyridazine-5-carboxamide is sourced from PubChem (CID 164594802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).