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

C16H19F3N4O3 — CID 170939512

IUPAC2-[(1S,5R)-3-[6-[(2S)-2-methylazetidin-1-yl]-2-(trifluoromethoxy)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESC[C@H]1CCN1c1cc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)nc(OC(F)(F)F)n1
InChIInChI=1S/C16H19F3N4O3/c1-8-2-3-23(8)13-5-12(20-15(21-13)26-16(17,18)19)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)/t8-,9?,10-,11+/m0/s1
InChIKeyQHTFGEZCXVLRQO-OFLUOSHYSA-N
MW372.35 g/mol
LogP2.13
Rot. Bonds5

About 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

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 (PubChem CID 170939512) has the molecular formula C16H19F3N4O3 and a molecular weight of 372.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(1S,5R)-3-[6-[(2S)-2-methylazetidin-1-yl]-2-(trifluoromethoxy)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
PubChem CID170939512
Molecular FormulaC16H19F3N4O3
Molecular Weight372.35 g/mol
Exact Mass372.14
IUPAC Name2-[(1S,5R)-3-[6-[(2S)-2-methylazetidin-1-yl]-2-(trifluoromethoxy)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESC[C@H]1CCN1c1cc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)nc(OC(F)(F)F)n1
InChIInChI=1S/C16H19F3N4O3/c1-8-2-3-23(8)13-5-12(20-15(21-13)26-16(17,18)19)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)/t8-,9?,10-,11+/m0/s1
InChIKeyQHTFGEZCXVLRQO-OFLUOSHYSA-N
XLogP2.13
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[3-[3-methoxy-2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 167146015
2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetic acid
CID 175435462
2-[(1S,5R)-3-[3-(difluoromethyl)-5-[(2S)-2-methylazetidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 167146138
2-[3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 142773171
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
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-[(1S,5R)-3-[5-(4-fluorophenyl)-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 175435431
2-[3-[2-(1,1-difluoroethyl)-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 142773179
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-[3-[6-(azetidin-1-yl)-5-cyano-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 142773169

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CCN1c1cc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)nc(OC(F)(F)F)n1.
What is the InChIKey of 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?
The InChIKey is QHTFGEZCXVLRQO-OFLUOSHYSA-N. The full InChI is InChI=1S/C16H19F3N4O3/c1-8-2-3-23(8)13-5-12(20-15(21-13)26-16(17,18)19)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)/t8-,9?,10-,11+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 372.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170939512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).