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

C24H19F3N6O2S — CID 68600557

IUPAC4-[[3,5-dicyano-4-phenyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CSc2nc(NCC(O)C(F)(F)F)c(C#N)c(-c3ccccc3)c2C#N)ccn1
InChIInChI=1S/C24H19F3N6O2S/c1-30-22(35)18-9-14(7-8-31-18)13-36-23-17(11-29)20(15-5-3-2-4-6-15)16(10-28)21(33-23)32-12-19(34)24(25,26)27/h2-9,19,34H,12-13H2,1H3,(H,30,35)(H,32,33)
InChIKeyXRIAXFSXESCCIJ-UHFFFAOYSA-N
MW512.52 g/mol
LogP3.87
Rot. Bonds8

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

4-[[3,5-dicyano-4-phenyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (PubChem CID 68600557) has the molecular formula C24H19F3N6O2S and a molecular weight of 512.52 g/mol. Its IUPAC name is 4-[[3,5-dicyano-4-phenyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[3,5-dicyano-4-phenyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
PubChem CID68600557
Molecular FormulaC24H19F3N6O2S
Molecular Weight512.52 g/mol
Exact Mass512.12
IUPAC Name4-[[3,5-dicyano-4-phenyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CSc2nc(NCC(O)C(F)(F)F)c(C#N)c(-c3ccccc3)c2C#N)ccn1
InChIInChI=1S/C24H19F3N6O2S/c1-30-22(35)18-9-14(7-8-31-18)13-36-23-17(11-29)20(15-5-3-2-4-6-15)16(10-28)21(33-23)32-12-19(34)24(25,26)27/h2-9,19,34H,12-13H2,1H3,(H,30,35)(H,32,33)
InChIKeyXRIAXFSXESCCIJ-UHFFFAOYSA-N
XLogP3.87
TPSA134.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dicyano-4-phenyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[3,5-dicyano-4-phenyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (CID 68600557) is 4-[[3,5-dicyano-4-phenyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[3,5-dicyano-4-phenyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[3,5-dicyano-4-phenyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(CSc2nc(NCC(O)C(F)(F)F)c(C#N)c(-c3ccccc3)c2C#N)ccn1.
What is the InChIKey of 4-[[3,5-dicyano-4-phenyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The InChIKey is XRIAXFSXESCCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O2S/c1-30-22(35)18-9-14(7-8-31-18)13-36-23-17(11-29)20(15-5-3-2-4-6-15)16(10-28)21(33-23)32-12-19(34)24(25,26)27/h2-9,19,34H,12-13H2,1H3,(H,30,35)(H,32,33).
What are the key properties of 4-[[3,5-dicyano-4-phenyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
4-[[3,5-dicyano-4-phenyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide has a molecular weight of 512.52 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-dicyano-4-phenyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 68600557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).