2-pyridin-2-yl-N-[6-[(1S,3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide

C28H28N8O2 — CID 129135364

IUPAC2-pyridin-2-yl-N-[6-[(1S,3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide
SMILESO=C(Cc1ccccn1)Nc1ccc([C@H]2CCC[C@H](c3ccc(NC(=O)Cc4ccccn4)nn3)C2)nn1
InChIInChI=1S/C28H28N8O2/c37-27(17-21-8-1-3-14-29-21)31-25-12-10-23(33-35-25)19-6-5-7-20(16-19)24-11-13-26(36-34-24)32-28(38)18-22-9-2-4-15-30-22/h1-4,8-15,19-20H,5-7,16-18H2,(H,31,35,37)(H,32,36,38)/t19-,20-/m0/s1
InChIKeyNUBDRPQBGZCJGC-PMACEKPBSA-N
MW508.59 g/mol
LogP3.86
Rot. Bonds8

About 2-pyridin-2-yl-N-[6-[(1S,3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide

2-pyridin-2-yl-N-[6-[(1S,3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide (PubChem CID 129135364) has the molecular formula C28H28N8O2 and a molecular weight of 508.59 g/mol. Its IUPAC name is 2-pyridin-2-yl-N-[6-[(1S,3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide.

Molecular Properties

Compound Name2-pyridin-2-yl-N-[6-[(1S,3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide
PubChem CID129135364
Molecular FormulaC28H28N8O2
Molecular Weight508.59 g/mol
Exact Mass508.23
IUPAC Name2-pyridin-2-yl-N-[6-[(1S,3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide
SMILESO=C(Cc1ccccn1)Nc1ccc([C@H]2CCC[C@H](c3ccc(NC(=O)Cc4ccccn4)nn3)C2)nn1
InChIInChI=1S/C28H28N8O2/c37-27(17-21-8-1-3-14-29-21)31-25-12-10-23(33-35-25)19-6-5-7-20(16-19)24-11-13-26(36-34-24)32-28(38)18-22-9-2-4-15-30-22/h1-4,8-15,19-20H,5-7,16-18H2,(H,31,35,37)(H,32,36,38)/t19-,20-/m0/s1
InChIKeyNUBDRPQBGZCJGC-PMACEKPBSA-N
XLogP3.86
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-N-[6-[(1S,3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide?
The IUPAC name of 2-pyridin-2-yl-N-[6-[(1S,3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide (CID 129135364) is 2-pyridin-2-yl-N-[6-[(1S,3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide.
What is the SMILES notation for 2-pyridin-2-yl-N-[6-[(1S,3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide?
The canonical SMILES for 2-pyridin-2-yl-N-[6-[(1S,3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide is O=C(Cc1ccccn1)Nc1ccc([C@H]2CCC[C@H](c3ccc(NC(=O)Cc4ccccn4)nn3)C2)nn1.
What is the InChIKey of 2-pyridin-2-yl-N-[6-[(1S,3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide?
The InChIKey is NUBDRPQBGZCJGC-PMACEKPBSA-N. The full InChI is InChI=1S/C28H28N8O2/c37-27(17-21-8-1-3-14-29-21)31-25-12-10-23(33-35-25)19-6-5-7-20(16-19)24-11-13-26(36-34-24)32-28(38)18-22-9-2-4-15-30-22/h1-4,8-15,19-20H,5-7,16-18H2,(H,31,35,37)(H,32,36,38)/t19-,20-/m0/s1.
What are the key properties of 2-pyridin-2-yl-N-[6-[(1S,3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide?
2-pyridin-2-yl-N-[6-[(1S,3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide has a molecular weight of 508.59 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-N-[6-[(1S,3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide is sourced from PubChem (CID 129135364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).