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

C21H14F2N6OS — CID 68612245

IUPAC4-[[6-amino-3,5-dicyano-4-(3,5-difluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3cc(F)cc(F)c3)c2C#N)ccn1
InChIInChI=1S/C21H14F2N6OS/c1-27-20(30)17-4-11(2-3-28-17)10-31-21-16(9-25)18(15(8-24)19(26)29-21)12-5-13(22)7-14(23)6-12/h2-7H,10H2,1H3,(H2,26,29)(H,27,30)
InChIKeyGAXJRISCTLYMFU-UHFFFAOYSA-N
MW436.45 g/mol
LogP3.40
Rot. Bonds5

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

4-[[6-amino-3,5-dicyano-4-(3,5-difluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (PubChem CID 68612245) has the molecular formula C21H14F2N6OS and a molecular weight of 436.45 g/mol. Its IUPAC name is 4-[[6-amino-3,5-dicyano-4-(3,5-difluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[6-amino-3,5-dicyano-4-(3,5-difluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
PubChem CID68612245
Molecular FormulaC21H14F2N6OS
Molecular Weight436.45 g/mol
Exact Mass436.09
IUPAC Name4-[[6-amino-3,5-dicyano-4-(3,5-difluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3cc(F)cc(F)c3)c2C#N)ccn1
InChIInChI=1S/C21H14F2N6OS/c1-27-20(30)17-4-11(2-3-28-17)10-31-21-16(9-25)18(15(8-24)19(26)29-21)12-5-13(22)7-14(23)6-12/h2-7H,10H2,1H3,(H2,26,29)(H,27,30)
InChIKeyGAXJRISCTLYMFU-UHFFFAOYSA-N
XLogP3.40
TPSA128.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.40
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-(3,5-difluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[6-amino-3,5-dicyano-4-(3,5-difluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (CID 68612245) is 4-[[6-amino-3,5-dicyano-4-(3,5-difluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[6-amino-3,5-dicyano-4-(3,5-difluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[6-amino-3,5-dicyano-4-(3,5-difluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3cc(F)cc(F)c3)c2C#N)ccn1.
What is the InChIKey of 4-[[6-amino-3,5-dicyano-4-(3,5-difluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The InChIKey is GAXJRISCTLYMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N6OS/c1-27-20(30)17-4-11(2-3-28-17)10-31-21-16(9-25)18(15(8-24)19(26)29-21)12-5-13(22)7-14(23)6-12/h2-7H,10H2,1H3,(H2,26,29)(H,27,30).
What are the key properties of 4-[[6-amino-3,5-dicyano-4-(3,5-difluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
4-[[6-amino-3,5-dicyano-4-(3,5-difluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide has a molecular weight of 436.45 g/mol, XLogP of 3.40, 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-(3,5-difluorophenyl)-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 68612245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).