3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylbenzamide

C28H27N5O4S — CID 66631463

IUPAC3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CSc2nc(N3CC[C@@H](O)C3)c(C#N)c(-c3ccc(OCCO)cc3)c2C#N)c1
InChIInChI=1S/C28H27N5O4S/c1-31-27(36)20-4-2-3-18(13-20)17-38-28-24(15-30)25(19-5-7-22(8-6-19)37-12-11-34)23(14-29)26(32-28)33-10-9-21(35)16-33/h2-8,13,21,34-35H,9-12,16-17H2,1H3,(H,31,36)/t21-/m1/s1
InChIKeyGGYIOAQCIRVUSI-OAQYLSRUSA-N
MW529.62 g/mol
LogP3.09
Rot. Bonds9

About 3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylbenzamide

3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylbenzamide (PubChem CID 66631463) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is 3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylbenzamide
PubChem CID66631463
Molecular FormulaC28H27N5O4S
Molecular Weight529.62 g/mol
Exact Mass529.18
IUPAC Name3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CSc2nc(N3CC[C@@H](O)C3)c(C#N)c(-c3ccc(OCCO)cc3)c2C#N)c1
InChIInChI=1S/C28H27N5O4S/c1-31-27(36)20-4-2-3-18(13-20)17-38-28-24(15-30)25(19-5-7-22(8-6-19)37-12-11-34)23(14-29)26(32-28)33-10-9-21(35)16-33/h2-8,13,21,34-35H,9-12,16-17H2,1H3,(H,31,36)/t21-/m1/s1
InChIKeyGGYIOAQCIRVUSI-OAQYLSRUSA-N
XLogP3.09
TPSA142.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylbenzamide?
The IUPAC name of 3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylbenzamide (CID 66631463) is 3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylbenzamide?
The canonical SMILES for 3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylbenzamide is CNC(=O)c1cccc(CSc2nc(N3CC[C@@H](O)C3)c(C#N)c(-c3ccc(OCCO)cc3)c2C#N)c1.
What is the InChIKey of 3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylbenzamide?
The InChIKey is GGYIOAQCIRVUSI-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-31-27(36)20-4-2-3-18(13-20)17-38-28-24(15-30)25(19-5-7-22(8-6-19)37-12-11-34)23(14-29)26(32-28)33-10-9-21(35)16-33/h2-8,13,21,34-35H,9-12,16-17H2,1H3,(H,31,36)/t21-/m1/s1.
What are the key properties of 3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylbenzamide?
3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylbenzamide has a molecular weight of 529.62 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylbenzamide is sourced from PubChem (CID 66631463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).