2-[3-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

C17H17F3N4O2 — CID 142773169

IUPAC2-[3-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESN#Cc1c(C(F)(F)F)cc(N2CC3C(CC(=O)O)C3C2)nc1N1CCC1
InChIInChI=1S/C17H17F3N4O2/c18-17(19,20)13-5-14(22-16(10(13)6-21)23-2-1-3-23)24-7-11-9(4-15(25)26)12(11)8-24/h5,9,11-12H,1-4,7-8H2,(H,25,26)
InChIKeyNXOLFKWJZGICIS-UHFFFAOYSA-N
MW366.34 g/mol
LogP2.34
Rot. Bonds4

About 2-[3-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

2-[3-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 142773169) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is 2-[3-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
PubChem CID142773169
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC Name2-[3-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESN#Cc1c(C(F)(F)F)cc(N2CC3C(CC(=O)O)C3C2)nc1N1CCC1
InChIInChI=1S/C17H17F3N4O2/c18-17(19,20)13-5-14(22-16(10(13)6-21)23-2-1-3-23)24-7-11-9(4-15(25)26)12(11)8-24/h5,9,11-12H,1-4,7-8H2,(H,25,26)
InChIKeyNXOLFKWJZGICIS-UHFFFAOYSA-N
XLogP2.34
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 142773171
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-[(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
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-[(1R,5S)-3-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 129278758
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-[(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-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]acetic acid
CID 155385397
methyl 2-[(3R)-1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetate
CID 146423121
2-[3-[3-methoxy-2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 167146015
6-[(E)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-2-(azetidin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 155432716
4-[[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylbutanoic acid
CID 146433743

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The IUPAC name of 2-[3-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 142773169) is 2-[3-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.
What is the SMILES notation for 2-[3-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The canonical SMILES for 2-[3-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is N#Cc1c(C(F)(F)F)cc(N2CC3C(CC(=O)O)C3C2)nc1N1CCC1.
What is the InChIKey of 2-[3-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The InChIKey is NXOLFKWJZGICIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c18-17(19,20)13-5-14(22-16(10(13)6-21)23-2-1-3-23)24-7-11-9(4-15(25)26)12(11)8-24/h5,9,11-12H,1-4,7-8H2,(H,25,26).
What are the key properties of 2-[3-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
2-[3-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid has a molecular weight of 366.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 142773169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).