3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-pyrrolidin-1-yl-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide

C29H29N5O3S — CID 66631991

IUPAC3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-pyrrolidin-1-yl-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(CSc2nc(N3CCCC3)c(C#N)c(-c3ccc(OCCO)cc3)c2C#N)c1
InChIInChI=1S/C29H29N5O3S/c1-2-32-28(36)22-7-5-6-20(16-22)19-38-29-25(18-31)26(21-8-10-23(11-9-21)37-15-14-35)24(17-30)27(33-29)34-12-3-4-13-34/h5-11,16,35H,2-4,12-15,19H2,1H3,(H,32,36)
InChIKeyAFDZAPUKPRXNJZ-UHFFFAOYSA-N
MW527.65 g/mol
LogP4.51
Rot. Bonds10

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

3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-pyrrolidin-1-yl-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide (PubChem CID 66631991) has the molecular formula C29H29N5O3S and a molecular weight of 527.65 g/mol. Its IUPAC name is 3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-pyrrolidin-1-yl-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-pyrrolidin-1-yl-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide
PubChem CID66631991
Molecular FormulaC29H29N5O3S
Molecular Weight527.65 g/mol
Exact Mass527.20
IUPAC Name3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-pyrrolidin-1-yl-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(CSc2nc(N3CCCC3)c(C#N)c(-c3ccc(OCCO)cc3)c2C#N)c1
InChIInChI=1S/C29H29N5O3S/c1-2-32-28(36)22-7-5-6-20(16-22)19-38-29-25(18-31)26(21-8-10-23(11-9-21)37-15-14-35)24(17-30)27(33-29)34-12-3-4-13-34/h5-11,16,35H,2-4,12-15,19H2,1H3,(H,32,36)
InChIKeyAFDZAPUKPRXNJZ-UHFFFAOYSA-N
XLogP4.51
TPSA122.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-pyrrolidin-1-yl-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-pyrrolidin-1-yl-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide?
The IUPAC name of 3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-pyrrolidin-1-yl-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide (CID 66631991) is 3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-pyrrolidin-1-yl-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide.
What is the SMILES notation for 3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-pyrrolidin-1-yl-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide?
The canonical SMILES for 3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-pyrrolidin-1-yl-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide is CCNC(=O)c1cccc(CSc2nc(N3CCCC3)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-pyrrolidin-1-yl-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide?
The InChIKey is AFDZAPUKPRXNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3S/c1-2-32-28(36)22-7-5-6-20(16-22)19-38-29-25(18-31)26(21-8-10-23(11-9-21)37-15-14-35)24(17-30)27(33-29)34-12-3-4-13-34/h5-11,16,35H,2-4,12-15,19H2,1H3,(H,32,36).
What are the key properties of 3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-pyrrolidin-1-yl-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide?
3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-pyrrolidin-1-yl-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide has a molecular weight of 527.65 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-pyrrolidin-1-yl-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide is sourced from PubChem (CID 66631991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).