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

C22H17FN6O2S — CID 68604809

IUPAC4-[[6-amino-3,5-dicyano-4-(4-fluoro-3-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(F)c(OC)c3)c2C#N)ccn1
InChIInChI=1S/C22H17FN6O2S/c1-27-21(30)17-7-12(5-6-28-17)11-32-22-15(10-25)19(14(9-24)20(26)29-22)13-3-4-16(23)18(8-13)31-2/h3-8H,11H2,1-2H3,(H2,26,29)(H,27,30)
InChIKeyGRJPTWQKDOFDHF-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.27
Rot. Bonds6

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

4-[[6-amino-3,5-dicyano-4-(4-fluoro-3-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (PubChem CID 68604809) has the molecular formula C22H17FN6O2S and a molecular weight of 448.48 g/mol. Its IUPAC name is 4-[[6-amino-3,5-dicyano-4-(4-fluoro-3-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[6-amino-3,5-dicyano-4-(4-fluoro-3-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
PubChem CID68604809
Molecular FormulaC22H17FN6O2S
Molecular Weight448.48 g/mol
Exact Mass448.11
IUPAC Name4-[[6-amino-3,5-dicyano-4-(4-fluoro-3-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(F)c(OC)c3)c2C#N)ccn1
InChIInChI=1S/C22H17FN6O2S/c1-27-21(30)17-7-12(5-6-28-17)11-32-22-15(10-25)19(14(9-24)20(26)29-22)13-3-4-16(23)18(8-13)31-2/h3-8H,11H2,1-2H3,(H2,26,29)(H,27,30)
InChIKeyGRJPTWQKDOFDHF-UHFFFAOYSA-N
XLogP3.27
TPSA137.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-3,5-dicyano-4-(4-fluoro-3-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[6-amino-3,5-dicyano-4-(4-fluoro-3-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (CID 68604809) is 4-[[6-amino-3,5-dicyano-4-(4-fluoro-3-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[6-amino-3,5-dicyano-4-(4-fluoro-3-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[6-amino-3,5-dicyano-4-(4-fluoro-3-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(F)c(OC)c3)c2C#N)ccn1.
What is the InChIKey of 4-[[6-amino-3,5-dicyano-4-(4-fluoro-3-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The InChIKey is GRJPTWQKDOFDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O2S/c1-27-21(30)17-7-12(5-6-28-17)11-32-22-15(10-25)19(14(9-24)20(26)29-22)13-3-4-16(23)18(8-13)31-2/h3-8H,11H2,1-2H3,(H2,26,29)(H,27,30).
What are the key properties of 4-[[6-amino-3,5-dicyano-4-(4-fluoro-3-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
4-[[6-amino-3,5-dicyano-4-(4-fluoro-3-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide has a molecular weight of 448.48 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-amino-3,5-dicyano-4-(4-fluoro-3-methoxyphenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 68604809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).