N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(2-methylpropylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide;N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(6-methylsulfanyl-3-pyridinyl)pyridine-2-carboxamide

C49H46N12O2S2 — CID 118450802

IUPACN-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(2-methylpropylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide;N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(6-methylsulfanyl-3-pyridinyl)pyridine-2-carboxamide
SMILESCC(C)CSc1ccc(-c2ccnc(C(=O)Nc3cccc(-c4nncn4C4CC4)c3)c2)cn1.CSc1ccc(-c2ccnc(C(=O)Nc3cccc(-c4nncn4C4CC4)c3)c2)cn1
InChIInChI=1S/C26H26N6OS.C23H20N6OS/c1-17(2)15-34-24-9-6-20(14-28-24)18-10-11-27-23(13-18)26(33)30-21-5-3-4-19(12-21)25-31-29-16-32(25)22-7-8-22;1-31-21-8-5-17(13-25-21)15-9-10-24-20(12-15)23(30)27-18-4-2-3-16(11-18)22-28-26-14-29(22)19-6-7-19/h3-6,9-14,16-17,22H,7-8,15H2,1-2H3,(H,30,33);2-5,8-14,19H,6-7H2,1H3,(H,27,30)
InChIKeyWCSSZJOUXJHRMC-UHFFFAOYSA-N
MW899.12 g/mol
LogP10.45
Rot. Bonds14

About N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(2-methylpropylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide;N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(6-methylsulfanyl-3-pyridinyl)pyridine-2-carboxamide

N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(2-methylpropylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide;N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(6-methylsulfanyl-3-pyridinyl)pyridine-2-carboxamide (PubChem CID 118450802) has the molecular formula C49H46N12O2S2 and a molecular weight of 899.12 g/mol. Its IUPAC name is N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(2-methylpropylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide;N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(6-methylsulfanyl-3-pyridinyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(2-methylpropylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide;N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(6-methylsulfanyl-3-pyridinyl)pyridine-2-carboxamide
PubChem CID118450802
Molecular FormulaC49H46N12O2S2
Molecular Weight899.12 g/mol
Exact Mass898.33
IUPAC NameN-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(2-methylpropylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide;N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(6-methylsulfanyl-3-pyridinyl)pyridine-2-carboxamide
SMILESCC(C)CSc1ccc(-c2ccnc(C(=O)Nc3cccc(-c4nncn4C4CC4)c3)c2)cn1.CSc1ccc(-c2ccnc(C(=O)Nc3cccc(-c4nncn4C4CC4)c3)c2)cn1
InChIInChI=1S/C26H26N6OS.C23H20N6OS/c1-17(2)15-34-24-9-6-20(14-28-24)18-10-11-27-23(13-18)26(33)30-21-5-3-4-19(12-21)25-31-29-16-32(25)22-7-8-22;1-31-21-8-5-17(13-25-21)15-9-10-24-20(12-15)23(30)27-18-4-2-3-16(11-18)22-28-26-14-29(22)19-6-7-19/h3-6,9-14,16-17,22H,7-8,15H2,1-2H3,(H,30,33);2-5,8-14,19H,6-7H2,1H3,(H,27,30)
InChIKeyWCSSZJOUXJHRMC-UHFFFAOYSA-N
XLogP10.45
TPSA171.18 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.12
LogP ≤ 510.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(2-methylpropylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide;N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(6-methylsulfanyl-3-pyridinyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(2-methylpropylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide;N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(6-methylsulfanyl-3-pyridinyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(2-methylpropylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide;N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(6-methylsulfanyl-3-pyridinyl)pyridine-2-carboxamide (CID 118450802) is N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(2-methylpropylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide;N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(6-methylsulfanyl-3-pyridinyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(2-methylpropylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide;N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(6-methylsulfanyl-3-pyridinyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(2-methylpropylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide;N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(6-methylsulfanyl-3-pyridinyl)pyridine-2-carboxamide is CC(C)CSc1ccc(-c2ccnc(C(=O)Nc3cccc(-c4nncn4C4CC4)c3)c2)cn1.CSc1ccc(-c2ccnc(C(=O)Nc3cccc(-c4nncn4C4CC4)c3)c2)cn1.
What is the InChIKey of N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(2-methylpropylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide;N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(6-methylsulfanyl-3-pyridinyl)pyridine-2-carboxamide?
The InChIKey is WCSSZJOUXJHRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6OS.C23H20N6OS/c1-17(2)15-34-24-9-6-20(14-28-24)18-10-11-27-23(13-18)26(33)30-21-5-3-4-19(12-21)25-31-29-16-32(25)22-7-8-22;1-31-21-8-5-17(13-25-21)15-9-10-24-20(12-15)23(30)27-18-4-2-3-16(11-18)22-28-26-14-29(22)19-6-7-19/h3-6,9-14,16-17,22H,7-8,15H2,1-2H3,(H,30,33);2-5,8-14,19H,6-7H2,1H3,(H,27,30).
What are the key properties of N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(2-methylpropylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide;N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(6-methylsulfanyl-3-pyridinyl)pyridine-2-carboxamide?
N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(2-methylpropylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide;N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(6-methylsulfanyl-3-pyridinyl)pyridine-2-carboxamide has a molecular weight of 899.12 g/mol, XLogP of 10.45, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(2-methylpropylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide;N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(6-methylsulfanyl-3-pyridinyl)pyridine-2-carboxamide is sourced from PubChem (CID 118450802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).