4-[[3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide

C27H24N6O4S — CID 68605677

About 4-[[3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide

4-[[3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (PubChem CID 68605677) has the molecular formula C27H24N6O4S and a molecular weight of 528.59 g/mol. Its IUPAC name is 4-[[3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
• PubChem CID: 68605677
• Molecular Formula: C27H24N6O4S
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.16
• IUPAC Name: 4-[[3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(CSc2nc(N3CC[C@@H](O)C3)c(C#N)c(-c3ccc4c(c3)OCCO4)c2C#N)ccn1
• InChI: InChI=1S/C27H24N6O4S/c1-30-26(35)21-10-16(4-6-31-21)15-38-27-20(13-29)24(17-2-3-22-23(11-17)37-9-8-36-22)19(12-28)25(32-27)33-7-5-18(34)14-33/h2-4,6,10-11,18,34H,5,7-9,14-15H2,1H3,(H,30,35)/t18-/m1/s1
• InChIKey: IJSYWXYIWQUFBT-GOSISDBHSA-N
• XLogP: 2.88
• TPSA: 144.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-[[3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide (CID 68605677) is 4-[[3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[[3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[[3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(CSc2nc(N3CC[C@@H](O)C3)c(C#N)c(-c3ccc4c(c3)OCCO4)c2C#N)ccn1.

What is the InChIKey of 4-[[3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?

The InChIKey is IJSYWXYIWQUFBT-GOSISDBHSA-N. The full InChI is InChI=1S/C27H24N6O4S/c1-30-26(35)21-10-16(4-6-31-21)15-38-27-20(13-29)24(17-2-3-22-23(11-17)37-9-8-36-22)19(12-28)25(32-27)33-7-5-18(34)14-33/h2-4,6,10-11,18,34H,5,7-9,14-15H2,1H3,(H,30,35)/t18-/m1/s1.

What are the key properties of 4-[[3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide?

4-[[3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide has a molecular weight of 528.59 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 68605677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).