1-[4-[(3-cyanopyrrolo[1,2-b]pyridazin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide

C17H23N5O2S — CID 118402778

IUPAC1-[4-[(3-cyanopyrrolo[1,2-b]pyridazin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)CC1CCC(N(C)c2c(C#N)cnn3cccc23)CC1
InChIInChI=1S/C17H23N5O2S/c1-19-25(23,24)12-13-5-7-15(8-6-13)21(2)17-14(10-18)11-20-22-9-3-4-16(17)22/h3-4,9,11,13,15,19H,5-8,12H2,1-2H3
InChIKeyHQQQREPJCCCHMI-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.75
Rot. Bonds5

About 1-[4-[(3-cyanopyrrolo[1,2-b]pyridazin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide

1-[4-[(3-cyanopyrrolo[1,2-b]pyridazin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide (PubChem CID 118402778) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-[4-[(3-cyanopyrrolo[1,2-b]pyridazin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-[4-[(3-cyanopyrrolo[1,2-b]pyridazin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide
PubChem CID118402778
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name1-[4-[(3-cyanopyrrolo[1,2-b]pyridazin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)CC1CCC(N(C)c2c(C#N)cnn3cccc23)CC1
InChIInChI=1S/C17H23N5O2S/c1-19-25(23,24)12-13-5-7-15(8-6-13)21(2)17-14(10-18)11-20-22-9-3-4-16(17)22/h3-4,9,11,13,15,19H,5-8,12H2,1-2H3
InChIKeyHQQQREPJCCCHMI-UHFFFAOYSA-N
XLogP1.75
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-cyanopyrrolo[1,2-b]pyridazin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide?
The IUPAC name of 1-[4-[(3-cyanopyrrolo[1,2-b]pyridazin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide (CID 118402778) is 1-[4-[(3-cyanopyrrolo[1,2-b]pyridazin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-[4-[(3-cyanopyrrolo[1,2-b]pyridazin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-[4-[(3-cyanopyrrolo[1,2-b]pyridazin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide is CNS(=O)(=O)CC1CCC(N(C)c2c(C#N)cnn3cccc23)CC1.
What is the InChIKey of 1-[4-[(3-cyanopyrrolo[1,2-b]pyridazin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide?
The InChIKey is HQQQREPJCCCHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-19-25(23,24)12-13-5-7-15(8-6-13)21(2)17-14(10-18)11-20-22-9-3-4-16(17)22/h3-4,9,11,13,15,19H,5-8,12H2,1-2H3.
What are the key properties of 1-[4-[(3-cyanopyrrolo[1,2-b]pyridazin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide?
1-[4-[(3-cyanopyrrolo[1,2-b]pyridazin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide has a molecular weight of 361.47 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-cyanopyrrolo[1,2-b]pyridazin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 118402778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).