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

C25H28N8O2S — CID 118320651

IUPAC6-[[1-[(1-acetylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]-4-(1-benzothiophen-7-ylmethylamino)pyridazine-3-carboxamide
SMILESCC(=O)N1CCC(Cn2cc(Nc3cc(NCc4cccc5ccsc45)c(C(N)=O)nn3)cn2)CC1
InChIInChI=1S/C25H28N8O2S/c1-16(34)32-8-5-17(6-9-32)14-33-15-20(13-28-33)29-22-11-21(23(25(26)35)31-30-22)27-12-19-4-2-3-18-7-10-36-24(18)19/h2-4,7,10-11,13,15,17H,5-6,8-9,12,14H2,1H3,(H2,26,35)(H2,27,29,30)
InChIKeyNRTGWLADTAEEKV-UHFFFAOYSA-N
MW504.62 g/mol
LogP3.60
Rot. Bonds8

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

6-[[1-[(1-acetylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]-4-(1-benzothiophen-7-ylmethylamino)pyridazine-3-carboxamide (PubChem CID 118320651) has the molecular formula C25H28N8O2S and a molecular weight of 504.62 g/mol. Its IUPAC name is 6-[[1-[(1-acetylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]-4-(1-benzothiophen-7-ylmethylamino)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[[1-[(1-acetylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]-4-(1-benzothiophen-7-ylmethylamino)pyridazine-3-carboxamide
PubChem CID118320651
Molecular FormulaC25H28N8O2S
Molecular Weight504.62 g/mol
Exact Mass504.21
IUPAC Name6-[[1-[(1-acetylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]-4-(1-benzothiophen-7-ylmethylamino)pyridazine-3-carboxamide
SMILESCC(=O)N1CCC(Cn2cc(Nc3cc(NCc4cccc5ccsc45)c(C(N)=O)nn3)cn2)CC1
InChIInChI=1S/C25H28N8O2S/c1-16(34)32-8-5-17(6-9-32)14-33-15-20(13-28-33)29-22-11-21(23(25(26)35)31-30-22)27-12-19-4-2-3-18-7-10-36-24(18)19/h2-4,7,10-11,13,15,17H,5-6,8-9,12,14H2,1H3,(H2,26,35)(H2,27,29,30)
InChIKeyNRTGWLADTAEEKV-UHFFFAOYSA-N
XLogP3.60
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(1-acetylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]-4-(1-benzothiophen-7-ylmethylamino)pyridazine-3-carboxamide?
The IUPAC name of 6-[[1-[(1-acetylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]-4-(1-benzothiophen-7-ylmethylamino)pyridazine-3-carboxamide (CID 118320651) is 6-[[1-[(1-acetylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]-4-(1-benzothiophen-7-ylmethylamino)pyridazine-3-carboxamide.
What is the SMILES notation for 6-[[1-[(1-acetylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]-4-(1-benzothiophen-7-ylmethylamino)pyridazine-3-carboxamide?
The canonical SMILES for 6-[[1-[(1-acetylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]-4-(1-benzothiophen-7-ylmethylamino)pyridazine-3-carboxamide is CC(=O)N1CCC(Cn2cc(Nc3cc(NCc4cccc5ccsc45)c(C(N)=O)nn3)cn2)CC1.
What is the InChIKey of 6-[[1-[(1-acetylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]-4-(1-benzothiophen-7-ylmethylamino)pyridazine-3-carboxamide?
The InChIKey is NRTGWLADTAEEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2S/c1-16(34)32-8-5-17(6-9-32)14-33-15-20(13-28-33)29-22-11-21(23(25(26)35)31-30-22)27-12-19-4-2-3-18-7-10-36-24(18)19/h2-4,7,10-11,13,15,17H,5-6,8-9,12,14H2,1H3,(H2,26,35)(H2,27,29,30).
What are the key properties of 6-[[1-[(1-acetylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]-4-(1-benzothiophen-7-ylmethylamino)pyridazine-3-carboxamide?
6-[[1-[(1-acetylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]-4-(1-benzothiophen-7-ylmethylamino)pyridazine-3-carboxamide has a molecular weight of 504.62 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[(1-acetylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]-4-(1-benzothiophen-7-ylmethylamino)pyridazine-3-carboxamide is sourced from PubChem (CID 118320651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).