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

C47H41ClN12O2 — CID 161061396

IUPACN-[5-(6-chloro-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-propan-2-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide
SMILESCc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cnc(C(C)C)c(C#N)c1.Cc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cnc(Cl)c(C#N)c1
InChIInChI=1S/C25H24N6O.C22H17ClN6O/c1-15(2)23-18(11-26)8-19(12-30-23)21-10-20(13-29-16(21)3)31-24(32)17-6-7-28-22(9-17)25(4,5)14-27;1-13-18(16-6-15(9-24)20(23)28-10-16)8-17(11-27-13)29-21(30)14-4-5-26-19(7-14)22(2,3)12-25/h6-10,12-13,15H,1-5H3,(H,31,32);4-8,10-11H,1-3H3,(H,29,30)
InChIKeyUDLFFJPJIXDJEN-UHFFFAOYSA-N
MW841.38 g/mol
LogP9.32
Rot. Bonds9

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

N-[5-(6-chloro-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-propan-2-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 161061396) has the molecular formula C47H41ClN12O2 and a molecular weight of 841.38 g/mol. Its IUPAC name is N-[5-(6-chloro-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-propan-2-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-(6-chloro-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-propan-2-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide
PubChem CID161061396
Molecular FormulaC47H41ClN12O2
Molecular Weight841.38 g/mol
Exact Mass840.32
IUPAC NameN-[5-(6-chloro-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-propan-2-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide
SMILESCc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cnc(C(C)C)c(C#N)c1.Cc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cnc(Cl)c(C#N)c1
InChIInChI=1S/C25H24N6O.C22H17ClN6O/c1-15(2)23-18(11-26)8-19(12-30-23)21-10-20(13-29-16(21)3)31-24(32)17-6-7-28-22(9-17)25(4,5)14-27;1-13-18(16-6-15(9-24)20(23)28-10-16)8-17(11-27-13)29-21(30)14-4-5-26-19(7-14)22(2,3)12-25/h6-10,12-13,15H,1-5H3,(H,31,32);4-8,10-11H,1-3H3,(H,29,30)
InChIKeyUDLFFJPJIXDJEN-UHFFFAOYSA-N
XLogP9.32
TPSA230.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.38
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[5-(6-chloro-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-propan-2-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-chloro-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-propan-2-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of N-[5-(6-chloro-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-propan-2-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide (CID 161061396) is N-[5-(6-chloro-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-propan-2-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[5-(6-chloro-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-propan-2-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for N-[5-(6-chloro-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-propan-2-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide is Cc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cnc(C(C)C)c(C#N)c1.Cc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cnc(Cl)c(C#N)c1.
What is the InChIKey of N-[5-(6-chloro-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-propan-2-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is UDLFFJPJIXDJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O.C22H17ClN6O/c1-15(2)23-18(11-26)8-19(12-30-23)21-10-20(13-29-16(21)3)31-24(32)17-6-7-28-22(9-17)25(4,5)14-27;1-13-18(16-6-15(9-24)20(23)28-10-16)8-17(11-27-13)29-21(30)14-4-5-26-19(7-14)22(2,3)12-25/h6-10,12-13,15H,1-5H3,(H,31,32);4-8,10-11H,1-3H3,(H,29,30).
What are the key properties of N-[5-(6-chloro-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-propan-2-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
N-[5-(6-chloro-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-propan-2-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 841.38 g/mol, XLogP of 9.32, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-chloro-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-propan-2-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 161061396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).