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

C26H30N8O2S — CID 118320656

IUPAC4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[(1-propanoylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide
SMILESCCC(=O)N1CCC(Cn2cc(Nc3cc(NCc4cccc5ccsc45)c(C(N)=O)nn3)cn2)CC1
InChIInChI=1S/C26H30N8O2S/c1-2-23(35)33-9-6-17(7-10-33)15-34-16-20(14-29-34)30-22-12-21(24(26(27)36)32-31-22)28-13-19-5-3-4-18-8-11-37-25(18)19/h3-5,8,11-12,14,16-17H,2,6-7,9-10,13,15H2,1H3,(H2,27,36)(H2,28,30,31)
InChIKeyZYZAVRPMXOGIIE-UHFFFAOYSA-N
MW518.65 g/mol
LogP3.99
Rot. Bonds9

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

4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[(1-propanoylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide (PubChem CID 118320656) has the molecular formula C26H30N8O2S and a molecular weight of 518.65 g/mol. Its IUPAC name is 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[(1-propanoylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[(1-propanoylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide
PubChem CID118320656
Molecular FormulaC26H30N8O2S
Molecular Weight518.65 g/mol
Exact Mass518.22
IUPAC Name4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[(1-propanoylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide
SMILESCCC(=O)N1CCC(Cn2cc(Nc3cc(NCc4cccc5ccsc45)c(C(N)=O)nn3)cn2)CC1
InChIInChI=1S/C26H30N8O2S/c1-2-23(35)33-9-6-17(7-10-33)15-34-16-20(14-29-34)30-22-12-21(24(26(27)36)32-31-22)28-13-19-5-3-4-18-8-11-37-25(18)19/h3-5,8,11-12,14,16-17H,2,6-7,9-10,13,15H2,1H3,(H2,27,36)(H2,28,30,31)
InChIKeyZYZAVRPMXOGIIE-UHFFFAOYSA-N
XLogP3.99
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[(1-propanoylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide?
The IUPAC name of 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[(1-propanoylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide (CID 118320656) is 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[(1-propanoylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide.
What is the SMILES notation for 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[(1-propanoylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide?
The canonical SMILES for 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[(1-propanoylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide is CCC(=O)N1CCC(Cn2cc(Nc3cc(NCc4cccc5ccsc45)c(C(N)=O)nn3)cn2)CC1.
What is the InChIKey of 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[(1-propanoylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide?
The InChIKey is ZYZAVRPMXOGIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2S/c1-2-23(35)33-9-6-17(7-10-33)15-34-16-20(14-29-34)30-22-12-21(24(26(27)36)32-31-22)28-13-19-5-3-4-18-8-11-37-25(18)19/h3-5,8,11-12,14,16-17H,2,6-7,9-10,13,15H2,1H3,(H2,27,36)(H2,28,30,31).
What are the key properties of 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[(1-propanoylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide?
4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[(1-propanoylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide has a molecular weight of 518.65 g/mol, XLogP of 3.99, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[(1-propanoylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide is sourced from PubChem (CID 118320656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).