3-cyano-6-cyclopropyl-2-methylsulfanyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-4-carboxamide

C20H18N6OS — CID 55679796

IUPAC3-cyano-6-cyclopropyl-2-methylsulfanyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-4-carboxamide
SMILESCSc1nc(C2CC2)cc(C(=O)NCc2cccnc2-n2cccn2)c1C#N
InChIInChI=1S/C20H18N6OS/c1-28-20-16(11-21)15(10-17(25-20)13-5-6-13)19(27)23-12-14-4-2-7-22-18(14)26-9-3-8-24-26/h2-4,7-10,13H,5-6,12H2,1H3,(H,23,27)
InChIKeyUHZZJEGKDMDEPO-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.06
Rot. Bonds6

About 3-cyano-6-cyclopropyl-2-methylsulfanyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-4-carboxamide

3-cyano-6-cyclopropyl-2-methylsulfanyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-4-carboxamide (PubChem CID 55679796) has the molecular formula C20H18N6OS and a molecular weight of 390.47 g/mol. Its IUPAC name is 3-cyano-6-cyclopropyl-2-methylsulfanyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-cyano-6-cyclopropyl-2-methylsulfanyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-4-carboxamide
PubChem CID55679796
Molecular FormulaC20H18N6OS
Molecular Weight390.47 g/mol
Exact Mass390.13
IUPAC Name3-cyano-6-cyclopropyl-2-methylsulfanyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-4-carboxamide
SMILESCSc1nc(C2CC2)cc(C(=O)NCc2cccnc2-n2cccn2)c1C#N
InChIInChI=1S/C20H18N6OS/c1-28-20-16(11-21)15(10-17(25-20)13-5-6-13)19(27)23-12-14-4-2-7-22-18(14)26-9-3-8-24-26/h2-4,7-10,13H,5-6,12H2,1H3,(H,23,27)
InChIKeyUHZZJEGKDMDEPO-UHFFFAOYSA-N
XLogP3.06
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-6-cyclopropyl-2-methylsulfanyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-4-carboxamide?
The IUPAC name of 3-cyano-6-cyclopropyl-2-methylsulfanyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-4-carboxamide (CID 55679796) is 3-cyano-6-cyclopropyl-2-methylsulfanyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-cyano-6-cyclopropyl-2-methylsulfanyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-4-carboxamide?
The canonical SMILES for 3-cyano-6-cyclopropyl-2-methylsulfanyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-4-carboxamide is CSc1nc(C2CC2)cc(C(=O)NCc2cccnc2-n2cccn2)c1C#N.
What is the InChIKey of 3-cyano-6-cyclopropyl-2-methylsulfanyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-4-carboxamide?
The InChIKey is UHZZJEGKDMDEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6OS/c1-28-20-16(11-21)15(10-17(25-20)13-5-6-13)19(27)23-12-14-4-2-7-22-18(14)26-9-3-8-24-26/h2-4,7-10,13H,5-6,12H2,1H3,(H,23,27).
What are the key properties of 3-cyano-6-cyclopropyl-2-methylsulfanyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-4-carboxamide?
3-cyano-6-cyclopropyl-2-methylsulfanyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-4-carboxamide has a molecular weight of 390.47 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-6-cyclopropyl-2-methylsulfanyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 55679796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).