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

C24H22N6O3S — CID 68613195

IUPAC4-[[3,5-dicyano-6-[[(2S)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CSc2nc(NC[C@H](O)CO)c(C#N)c(-c3ccccc3)c2C#N)ccn1
InChIInChI=1S/C24H22N6O3S/c1-27-23(33)20-9-15(7-8-28-20)14-34-24-19(11-26)21(16-5-3-2-4-6-16)18(10-25)22(30-24)29-12-17(32)13-31/h2-9,17,31-32H,12-14H2,1H3,(H,27,33)(H,29,30)/t17-/m0/s1
InChIKeyUGHXOTLFXUPIFS-KRWDZBQOSA-N
MW474.55 g/mol
LogP2.30
Rot. Bonds9

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

4-[[3,5-dicyano-6-[[(2S)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (PubChem CID 68613195) has the molecular formula C24H22N6O3S and a molecular weight of 474.55 g/mol. Its IUPAC name is 4-[[3,5-dicyano-6-[[(2S)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[3,5-dicyano-6-[[(2S)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
PubChem CID68613195
Molecular FormulaC24H22N6O3S
Molecular Weight474.55 g/mol
Exact Mass474.15
IUPAC Name4-[[3,5-dicyano-6-[[(2S)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CSc2nc(NC[C@H](O)CO)c(C#N)c(-c3ccccc3)c2C#N)ccn1
InChIInChI=1S/C24H22N6O3S/c1-27-23(33)20-9-15(7-8-28-20)14-34-24-19(11-26)21(16-5-3-2-4-6-16)18(10-25)22(30-24)29-12-17(32)13-31/h2-9,17,31-32H,12-14H2,1H3,(H,27,33)(H,29,30)/t17-/m0/s1
InChIKeyUGHXOTLFXUPIFS-KRWDZBQOSA-N
XLogP2.30
TPSA154.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dicyano-6-[[(2S)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[3,5-dicyano-6-[[(2S)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (CID 68613195) is 4-[[3,5-dicyano-6-[[(2S)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[3,5-dicyano-6-[[(2S)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[3,5-dicyano-6-[[(2S)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(CSc2nc(NC[C@H](O)CO)c(C#N)c(-c3ccccc3)c2C#N)ccn1.
What is the InChIKey of 4-[[3,5-dicyano-6-[[(2S)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
The InChIKey is UGHXOTLFXUPIFS-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H22N6O3S/c1-27-23(33)20-9-15(7-8-28-20)14-34-24-19(11-26)21(16-5-3-2-4-6-16)18(10-25)22(30-24)29-12-17(32)13-31/h2-9,17,31-32H,12-14H2,1H3,(H,27,33)(H,29,30)/t17-/m0/s1.
What are the key properties of 4-[[3,5-dicyano-6-[[(2S)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?
4-[[3,5-dicyano-6-[[(2S)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide has a molecular weight of 474.55 g/mol, XLogP of 2.30, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-dicyano-6-[[(2S)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 68613195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).