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

C20H22F3N3O2 — CID 167408896

IUPAC2-[(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
SMILESC#Cc1c(C(F)(F)F)cc(N2C[C@H]3C[C@@H](C2)C3CC(=O)O)nc1N1CC[C@@H]1C
InChIInChI=1S/C20H22F3N3O2/c1-3-14-16(20(21,22)23)8-17(24-19(14)26-5-4-11(26)2)25-9-12-6-13(10-25)15(12)7-18(27)28/h1,8,11-13,15H,4-7,9-10H2,2H3,(H,27,28)/t11-,12-,13+,15?/m0/s1
InChIKeyXDSNJTKBXAPYBS-KIFYNCCSSA-N
MW393.41 g/mol
LogP3.23
Rot. Bonds4

About 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

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 (PubChem CID 167408896) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID167408896
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name2-[(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
SMILESC#Cc1c(C(F)(F)F)cc(N2C[C@H]3C[C@@H](C2)C3CC(=O)O)nc1N1CC[C@@H]1C
InChIInChI=1S/C20H22F3N3O2/c1-3-14-16(20(21,22)23)8-17(24-19(14)26-5-4-11(26)2)25-9-12-6-13(10-25)15(12)7-18(27)28/h1,8,11-13,15H,4-7,9-10H2,2H3,(H,27,28)/t11-,12-,13+,15?/m0/s1
InChIKeyXDSNJTKBXAPYBS-KIFYNCCSSA-N
XLogP3.23
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-[3-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 142773169
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
methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate
CID 156529504
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-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetic acid
CID 175435462
methyl 2-[2-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]acetate
CID 169131246
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
2-[(1S,5R)-3-[6-[(2S)-2-methylazetidin-1-yl]-2-(trifluoromethoxy)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 170939512
2-[3-[5-cyano-4-(difluoromethyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 142773187
2-[(1R,5S)-3-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 174197461
2-[(1R,5S)-3-[2-[(2R)-2-ethynylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 130204499
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1c(C(F)(F)F)cc(N2C[C@H]3C[C@@H](C2)C3CC(=O)O)nc1N1CC[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is XDSNJTKBXAPYBS-KIFYNCCSSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-3-14-16(20(21,22)23)8-17(24-19(14)26-5-4-11(26)2)25-9-12-6-13(10-25)15(12)7-18(27)28/h1,8,11-13,15H,4-7,9-10H2,2H3,(H,27,28)/t11-,12-,13+,15?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 393.41 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167408896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).