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

C22H14F4N6OS — CID 56592177

IUPAC4-[[6-amino-3,5-dicyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(F)c(C(F)(F)F)c3)c2C#N)ccn1
InChIInChI=1S/C22H14F4N6OS/c1-30-20(33)17-6-11(4-5-31-17)10-34-21-14(9-28)18(13(8-27)19(29)32-21)12-2-3-16(23)15(7-12)22(24,25)26/h2-7H,10H2,1H3,(H2,29,32)(H,30,33)
InChIKeyOELVMHHCDQEDBA-UHFFFAOYSA-N
MW486.45 g/mol
LogP4.28
Rot. Bonds5

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

4-[[6-amino-3,5-dicyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (PubChem CID 56592177) has the molecular formula C22H14F4N6OS and a molecular weight of 486.45 g/mol. Its IUPAC name is 4-[[6-amino-3,5-dicyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[6-amino-3,5-dicyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
PubChem CID56592177
Molecular FormulaC22H14F4N6OS
Molecular Weight486.45 g/mol
Exact Mass486.09
IUPAC Name4-[[6-amino-3,5-dicyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(F)c(C(F)(F)F)c3)c2C#N)ccn1
InChIInChI=1S/C22H14F4N6OS/c1-30-20(33)17-6-11(4-5-31-17)10-34-21-14(9-28)18(13(8-27)19(29)32-21)12-2-3-16(23)15(7-12)22(24,25)26/h2-7H,10H2,1H3,(H2,29,32)(H,30,33)
InChIKeyOELVMHHCDQEDBA-UHFFFAOYSA-N
XLogP4.28
TPSA128.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[6-amino-3,5-dicyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide with MolForge

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Related Compounds

4-({[6-amino-3,5-dicyano-4-(3,4-difluorophenyl)pyridin-2-yl]sulfanyl}methyl)-N-methylpyridine-2-carboxamide
CID 56592011
4-({[3,5-Dicyano-6-(3-hydroxyazetidin-1-yl)-4-phenylpyridin-2-yl]sulfanyl}methyl)-N-methylpyridine-2-carboxamide
CID 56592181
4-[({3,5-Dicyano-6-[(2-hydroxyethyl)(methyl)amino]-4-phenylpyridin-2-yl}sulfanyl)methyl]-N-methylpyridine-2-carboxamide
CID 66631260
4-[[3,5-dicyano-6-(2-hydroxyethylamino)-4-pyridin-2-yl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
CID 68597882
4-[[3,5-dicyano-4-phenyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridin-2-yl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
CID 68600557
N-cyclopropyl-4-[(3,5-dicyano-4-phenyl-6-pyrrolidin-1-yl-2-pyridinyl)sulfanylmethyl]pyridine-2-carboxamide
CID 68602402
4-[[6-amino-3,5-dicyano-4-[4-(methylamino)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
CID 68604883
4-[[6-amino-3,5-dicyano-4-(3,5-difluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
CID 68612245
4-[[3,5-dicyano-6-[[(2S)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
CID 68613195
4-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-cyclopropylpyridine-2-carboxamide
CID 68613928
4-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-methylpyridine-2-carboxamide
CID 68614454
4-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
CID 68617983

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-3,5-dicyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[6-amino-3,5-dicyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (CID 56592177) is 4-[[6-amino-3,5-dicyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[6-amino-3,5-dicyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[6-amino-3,5-dicyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(F)c(C(F)(F)F)c3)c2C#N)ccn1.
What is the InChIKey of 4-[[6-amino-3,5-dicyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The InChIKey is OELVMHHCDQEDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N6OS/c1-30-20(33)17-6-11(4-5-31-17)10-34-21-14(9-28)18(13(8-27)19(29)32-21)12-2-3-16(23)15(7-12)22(24,25)26/h2-7H,10H2,1H3,(H2,29,32)(H,30,33).
What are the key properties of 4-[[6-amino-3,5-dicyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
4-[[6-amino-3,5-dicyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide has a molecular weight of 486.45 g/mol, XLogP of 4.28, 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-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 56592177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).