methyl 7-[(6-but-2-en-2-yl-3,5-difluoro-2-pyridinyl)amino]bicyclo[3.2.2]nonane-6-carboxylate

C20H26F2N2O2 — CID 123902389

IUPACmethyl 7-[(6-but-2-en-2-yl-3,5-difluoro-2-pyridinyl)amino]bicyclo[3.2.2]nonane-6-carboxylate
SMILESCC=C(C)c1nc(NC2C3CCCC(CC3)C2C(=O)OC)c(F)cc1F
InChIInChI=1S/C20H26F2N2O2/c1-4-11(2)17-14(21)10-15(22)19(23-17)24-18-13-7-5-6-12(8-9-13)16(18)20(25)26-3/h4,10,12-13,16,18H,5-9H2,1-3H3,(H,23,24)
InChIKeyBUMQBNQCMFCNDU-UHFFFAOYSA-N
MW364.44 g/mol
LogP4.56
Rot. Bonds4

About methyl 7-[(6-but-2-en-2-yl-3,5-difluoro-2-pyridinyl)amino]bicyclo[3.2.2]nonane-6-carboxylate

methyl 7-[(6-but-2-en-2-yl-3,5-difluoro-2-pyridinyl)amino]bicyclo[3.2.2]nonane-6-carboxylate (PubChem CID 123902389) has the molecular formula C20H26F2N2O2 and a molecular weight of 364.44 g/mol. Its IUPAC name is methyl 7-[(6-but-2-en-2-yl-3,5-difluoro-2-pyridinyl)amino]bicyclo[3.2.2]nonane-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(6-but-2-en-2-yl-3,5-difluoro-2-pyridinyl)amino]bicyclo[3.2.2]nonane-6-carboxylate
PubChem CID123902389
Molecular FormulaC20H26F2N2O2
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Namemethyl 7-[(6-but-2-en-2-yl-3,5-difluoro-2-pyridinyl)amino]bicyclo[3.2.2]nonane-6-carboxylate
SMILESCC=C(C)c1nc(NC2C3CCCC(CC3)C2C(=O)OC)c(F)cc1F
InChIInChI=1S/C20H26F2N2O2/c1-4-11(2)17-14(21)10-15(22)19(23-17)24-18-13-7-5-6-12(8-9-13)16(18)20(25)26-3/h4,10,12-13,16,18H,5-9H2,1-3H3,(H,23,24)
InChIKeyBUMQBNQCMFCNDU-UHFFFAOYSA-N
XLogP4.56
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 7-[(6-but-2-en-2-yl-3,5-difluoro-2-pyridinyl)amino]bicyclo[3.2.2]nonane-6-carboxylate 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 methyl 7-[(6-but-2-en-2-yl-3,5-difluoro-2-pyridinyl)amino]bicyclo[3.2.2]nonane-6-carboxylate?
The IUPAC name of methyl 7-[(6-but-2-en-2-yl-3,5-difluoro-2-pyridinyl)amino]bicyclo[3.2.2]nonane-6-carboxylate (CID 123902389) is methyl 7-[(6-but-2-en-2-yl-3,5-difluoro-2-pyridinyl)amino]bicyclo[3.2.2]nonane-6-carboxylate.
What is the SMILES notation for methyl 7-[(6-but-2-en-2-yl-3,5-difluoro-2-pyridinyl)amino]bicyclo[3.2.2]nonane-6-carboxylate?
The canonical SMILES for methyl 7-[(6-but-2-en-2-yl-3,5-difluoro-2-pyridinyl)amino]bicyclo[3.2.2]nonane-6-carboxylate is CC=C(C)c1nc(NC2C3CCCC(CC3)C2C(=O)OC)c(F)cc1F.
What is the InChIKey of methyl 7-[(6-but-2-en-2-yl-3,5-difluoro-2-pyridinyl)amino]bicyclo[3.2.2]nonane-6-carboxylate?
The InChIKey is BUMQBNQCMFCNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N2O2/c1-4-11(2)17-14(21)10-15(22)19(23-17)24-18-13-7-5-6-12(8-9-13)16(18)20(25)26-3/h4,10,12-13,16,18H,5-9H2,1-3H3,(H,23,24).
What are the key properties of methyl 7-[(6-but-2-en-2-yl-3,5-difluoro-2-pyridinyl)amino]bicyclo[3.2.2]nonane-6-carboxylate?
methyl 7-[(6-but-2-en-2-yl-3,5-difluoro-2-pyridinyl)amino]bicyclo[3.2.2]nonane-6-carboxylate has a molecular weight of 364.44 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(6-but-2-en-2-yl-3,5-difluoro-2-pyridinyl)amino]bicyclo[3.2.2]nonane-6-carboxylate is sourced from PubChem (CID 123902389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).