2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridazin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide

C26H20N8O — CID 130417898

IUPAC2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridazin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide
SMILESCc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cnc(-c2ccnnc2)c(C#N)c1
InChIInChI=1S/C26H20N8O/c1-16-22(20-8-19(11-27)24(31-12-20)18-5-7-32-33-13-18)10-21(14-30-16)34-25(35)17-4-6-29-23(9-17)26(2,3)15-28/h4-10,12-14H,1-3H3,(H,34,35)
InChIKeyOTBKKUINRKYGAD-UHFFFAOYSA-N
MW460.50 g/mol
LogP4.23
Rot. Bonds5

About 2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridazin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide

2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridazin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 130417898) has the molecular formula C26H20N8O and a molecular weight of 460.50 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridazin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridazin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide
PubChem CID130417898
Molecular FormulaC26H20N8O
Molecular Weight460.50 g/mol
Exact Mass460.18
IUPAC Name2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridazin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide
SMILESCc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cnc(-c2ccnnc2)c(C#N)c1
InChIInChI=1S/C26H20N8O/c1-16-22(20-8-19(11-27)24(31-12-20)18-5-7-32-33-13-18)10-21(14-30-16)34-25(35)17-4-6-29-23(9-17)26(2,3)15-28/h4-10,12-14H,1-3H3,(H,34,35)
InChIKeyOTBKKUINRKYGAD-UHFFFAOYSA-N
XLogP4.23
TPSA141.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridazin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridazin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide (CID 130417898) is 2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridazin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridazin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridazin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide is Cc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cnc(-c2ccnnc2)c(C#N)c1.
What is the InChIKey of 2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridazin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is OTBKKUINRKYGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N8O/c1-16-22(20-8-19(11-27)24(31-12-20)18-5-7-32-33-13-18)10-21(14-30-16)34-25(35)17-4-6-29-23(9-17)26(2,3)15-28/h4-10,12-14H,1-3H3,(H,34,35).
What are the key properties of 2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridazin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridazin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 460.50 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridazin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 130417898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).