4-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide

C21H15FN6OS — CID 68617983

IUPAC4-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(F)cc3)c2C#N)ccn1
InChIInChI=1S/C21H15FN6OS/c1-26-20(29)17-8-12(6-7-27-17)11-30-21-16(10-24)18(15(9-23)19(25)28-21)13-2-4-14(22)5-3-13/h2-8H,11H2,1H3,(H2,25,28)(H,26,29)
InChIKeyBUPQTCPEJNYADY-UHFFFAOYSA-N
MW418.46 g/mol
LogP3.26
Rot. Bonds5

About 4-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide

4-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (PubChem CID 68617983) has the molecular formula C21H15FN6OS and a molecular weight of 418.46 g/mol. Its IUPAC name is 4-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
PubChem CID68617983
Molecular FormulaC21H15FN6OS
Molecular Weight418.46 g/mol
Exact Mass418.10
IUPAC Name4-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(F)cc3)c2C#N)ccn1
InChIInChI=1S/C21H15FN6OS/c1-26-20(29)17-8-12(6-7-27-17)11-30-21-16(10-24)18(15(9-23)19(25)28-21)13-2-4-14(22)5-3-13/h2-8H,11H2,1H3,(H2,25,28)(H,26,29)
InChIKeyBUPQTCPEJNYADY-UHFFFAOYSA-N
XLogP3.26
TPSA128.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (CID 68617983) is 4-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(F)cc3)c2C#N)ccn1.
What is the InChIKey of 4-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The InChIKey is BUPQTCPEJNYADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN6OS/c1-26-20(29)17-8-12(6-7-27-17)11-30-21-16(10-24)18(15(9-23)19(25)28-21)13-2-4-14(22)5-3-13/h2-8H,11H2,1H3,(H2,25,28)(H,26,29).
What are the key properties of 4-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
4-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 68617983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).