2-[3-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-7,8-dihydro-6H-isoquinolin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid

C22H26F2N4O2 — CID 167145997

IUPAC2-[3-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-7,8-dihydro-6H-isoquinolin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid
SMILESCC1CCN1c1nc(N2CC3CC(C2)C3CC(=O)O)c2c(c1C#N)C(F)(F)CCC2
InChIInChI=1S/C22H26F2N4O2/c1-12-4-6-28(12)21-17(9-25)19-15(3-2-5-22(19,23)24)20(26-21)27-10-13-7-14(11-27)16(13)8-18(29)30/h12-14,16H,2-8,10-11H2,1H3,(H,29,30)
InChIKeySBNRMFPTJSUEAC-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.53
Rot. Bonds4

About 2-[3-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-7,8-dihydro-6H-isoquinolin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid

2-[3-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-7,8-dihydro-6H-isoquinolin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid (PubChem CID 167145997) has the molecular formula C22H26F2N4O2 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[3-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-7,8-dihydro-6H-isoquinolin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-7,8-dihydro-6H-isoquinolin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid
PubChem CID167145997
Molecular FormulaC22H26F2N4O2
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC Name2-[3-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-7,8-dihydro-6H-isoquinolin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid
SMILESCC1CCN1c1nc(N2CC3CC(C2)C3CC(=O)O)c2c(c1C#N)C(F)(F)CCC2
InChIInChI=1S/C22H26F2N4O2/c1-12-4-6-28(12)21-17(9-25)19-15(3-2-5-22(19,23)24)20(26-21)27-10-13-7-14(11-27)16(13)8-18(29)30/h12-14,16H,2-8,10-11H2,1H3,(H,29,30)
InChIKeySBNRMFPTJSUEAC-UHFFFAOYSA-N
XLogP3.53
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-7,8-dihydro-6H-isoquinolin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[(1S,5R)-3-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid
CID 170308904
2-[(1S,5R)-3-[4-cyano-3-(2-methylazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid
CID 166793207
2-[1-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetic acid
CID 167146243
2-[3-[5,5-difluoro-4-isocyano-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid
CID 170939472
methyl 2-[1-[4-cyano-5,5-difluoro-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate
CID 164544782
2-[3-[8,8-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid
CID 170364125
2-[(1R,5S)-3-[(7S)-7-methyl-2-[(2S)-2-methylazetidin-1-yl]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid
CID 166793201
2-[3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 154663255
1-[(1R,5S)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one
CID 164958212
[2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetyl] 2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate
CID 170308893
2-[(1S,5R)-3-[7,7-difluoro-4-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 167146149
2-[(1S,5R)-3-[5-ethynyl-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid
CID 167408896

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-7,8-dihydro-6H-isoquinolin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid?
The IUPAC name of 2-[3-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-7,8-dihydro-6H-isoquinolin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid (CID 167145997) is 2-[3-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-7,8-dihydro-6H-isoquinolin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-7,8-dihydro-6H-isoquinolin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid?
The canonical SMILES for 2-[3-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-7,8-dihydro-6H-isoquinolin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid is CC1CCN1c1nc(N2CC3CC(C2)C3CC(=O)O)c2c(c1C#N)C(F)(F)CCC2.
What is the InChIKey of 2-[3-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-7,8-dihydro-6H-isoquinolin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid?
The InChIKey is SBNRMFPTJSUEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O2/c1-12-4-6-28(12)21-17(9-25)19-15(3-2-5-22(19,23)24)20(26-21)27-10-13-7-14(11-27)16(13)8-18(29)30/h12-14,16H,2-8,10-11H2,1H3,(H,29,30).
What are the key properties of 2-[3-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-7,8-dihydro-6H-isoquinolin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid?
2-[3-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-7,8-dihydro-6H-isoquinolin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid has a molecular weight of 416.47 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-cyano-5,5-difluoro-3-(2-methylazetidin-1-yl)-7,8-dihydro-6H-isoquinolin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid is sourced from PubChem (CID 167145997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).