2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]anilino]sulfanylethyl prop-2-enoate

C30H37F2N5O4S — CID 170178778

IUPAC2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]anilino]sulfanylethyl prop-2-enoate
SMILESC=CC(=O)OCCSNc1ccc(NC(=O)c2ccc(OC)c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C30H37F2N5O4S/c1-3-26(38)41-18-19-42-35-21-4-5-22(24(20-21)36-14-10-29(8-9-29)11-15-36)34-28(39)23-6-7-25(40-2)27(33-23)37-16-12-30(31,32)13-17-37/h3-7,20,35H,1,8-19H2,2H3,(H,34,39)
InChIKeyJLDJAQVVFQBAEI-UHFFFAOYSA-N
MW601.72 g/mol
LogP5.75
Rot. Bonds11

About 2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]anilino]sulfanylethyl prop-2-enoate

2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]anilino]sulfanylethyl prop-2-enoate (PubChem CID 170178778) has the molecular formula C30H37F2N5O4S and a molecular weight of 601.72 g/mol. Its IUPAC name is 2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]anilino]sulfanylethyl prop-2-enoate.

Molecular Properties

Compound Name2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]anilino]sulfanylethyl prop-2-enoate
PubChem CID170178778
Molecular FormulaC30H37F2N5O4S
Molecular Weight601.72 g/mol
Exact Mass601.25
IUPAC Name2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]anilino]sulfanylethyl prop-2-enoate
SMILESC=CC(=O)OCCSNc1ccc(NC(=O)c2ccc(OC)c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C30H37F2N5O4S/c1-3-26(38)41-18-19-42-35-21-4-5-22(24(20-21)36-14-10-29(8-9-29)11-15-36)34-28(39)23-6-7-25(40-2)27(33-23)37-16-12-30(31,32)13-17-37/h3-7,20,35H,1,8-19H2,2H3,(H,34,39)
InChIKeyJLDJAQVVFQBAEI-UHFFFAOYSA-N
XLogP5.75
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.72
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]anilino]sulfanylethyl prop-2-enoate 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 2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]anilino]sulfanylethyl prop-2-enoate?
The IUPAC name of 2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]anilino]sulfanylethyl prop-2-enoate (CID 170178778) is 2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]anilino]sulfanylethyl prop-2-enoate.
What is the SMILES notation for 2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]anilino]sulfanylethyl prop-2-enoate?
The canonical SMILES for 2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]anilino]sulfanylethyl prop-2-enoate is C=CC(=O)OCCSNc1ccc(NC(=O)c2ccc(OC)c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1.
What is the InChIKey of 2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]anilino]sulfanylethyl prop-2-enoate?
The InChIKey is JLDJAQVVFQBAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N5O4S/c1-3-26(38)41-18-19-42-35-21-4-5-22(24(20-21)36-14-10-29(8-9-29)11-15-36)34-28(39)23-6-7-25(40-2)27(33-23)37-16-12-30(31,32)13-17-37/h3-7,20,35H,1,8-19H2,2H3,(H,34,39).
What are the key properties of 2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]anilino]sulfanylethyl prop-2-enoate?
2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]anilino]sulfanylethyl prop-2-enoate has a molecular weight of 601.72 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carbonyl]amino]anilino]sulfanylethyl prop-2-enoate is sourced from PubChem (CID 170178778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).