4-(1-benzothiophen-7-ylmethylamino)-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide

C22H23N7OS — CID 118320719

IUPAC4-(1-benzothiophen-7-ylmethylamino)-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide
SMILESNC(=O)c1nnc(Nc2cnn(C3CCCC3)c2)cc1NCc1cccc2ccsc12
InChIInChI=1S/C22H23N7OS/c23-22(30)20-18(24-11-15-5-3-4-14-8-9-31-21(14)15)10-19(27-28-20)26-16-12-25-29(13-16)17-6-1-2-7-17/h3-5,8-10,12-13,17H,1-2,6-7,11H2,(H2,23,30)(H2,24,26,27)
InChIKeyFDMMKBKAZHABAM-UHFFFAOYSA-N
MW433.54 g/mol
LogP4.46
Rot. Bonds7

About 4-(1-benzothiophen-7-ylmethylamino)-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide

4-(1-benzothiophen-7-ylmethylamino)-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide (PubChem CID 118320719) has the molecular formula C22H23N7OS and a molecular weight of 433.54 g/mol. Its IUPAC name is 4-(1-benzothiophen-7-ylmethylamino)-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-(1-benzothiophen-7-ylmethylamino)-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide
PubChem CID118320719
Molecular FormulaC22H23N7OS
Molecular Weight433.54 g/mol
Exact Mass433.17
IUPAC Name4-(1-benzothiophen-7-ylmethylamino)-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide
SMILESNC(=O)c1nnc(Nc2cnn(C3CCCC3)c2)cc1NCc1cccc2ccsc12
InChIInChI=1S/C22H23N7OS/c23-22(30)20-18(24-11-15-5-3-4-14-8-9-31-21(14)15)10-19(27-28-20)26-16-12-25-29(13-16)17-6-1-2-7-17/h3-5,8-10,12-13,17H,1-2,6-7,11H2,(H2,23,30)(H2,24,26,27)
InChIKeyFDMMKBKAZHABAM-UHFFFAOYSA-N
XLogP4.46
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-7-ylmethylamino)-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide?
The IUPAC name of 4-(1-benzothiophen-7-ylmethylamino)-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide (CID 118320719) is 4-(1-benzothiophen-7-ylmethylamino)-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide.
What is the SMILES notation for 4-(1-benzothiophen-7-ylmethylamino)-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide?
The canonical SMILES for 4-(1-benzothiophen-7-ylmethylamino)-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide is NC(=O)c1nnc(Nc2cnn(C3CCCC3)c2)cc1NCc1cccc2ccsc12.
What is the InChIKey of 4-(1-benzothiophen-7-ylmethylamino)-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide?
The InChIKey is FDMMKBKAZHABAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7OS/c23-22(30)20-18(24-11-15-5-3-4-14-8-9-31-21(14)15)10-19(27-28-20)26-16-12-25-29(13-16)17-6-1-2-7-17/h3-5,8-10,12-13,17H,1-2,6-7,11H2,(H2,23,30)(H2,24,26,27).
What are the key properties of 4-(1-benzothiophen-7-ylmethylamino)-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide?
4-(1-benzothiophen-7-ylmethylamino)-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide has a molecular weight of 433.54 g/mol, XLogP of 4.46, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-7-ylmethylamino)-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide is sourced from PubChem (CID 118320719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).