2-[(1R,5S)-3-[5-cyclopropyl-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

C19H23F3N4O3 — CID 129278774

IUPAC2-[(1R,5S)-3-[5-cyclopropyl-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESC[C@H]1[C@H](O)CN1c1nc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)c(C2CC2)c(C(F)(F)F)n1
InChIInChI=1S/C19H23F3N4O3/c1-8-13(27)7-26(8)18-23-16(19(20,21)22)15(9-2-3-9)17(24-18)25-5-11-10(4-14(28)29)12(11)6-25/h8-13,27H,2-7H2,1H3,(H,28,29)/t8-,10?,11-,12+,13+/m0/s1
InChIKeyOLZMLWDRLUHLHZ-XWSUQVRSSA-N
MW412.41 g/mol
LogP2.10
Rot. Bonds5

About 2-[(1R,5S)-3-[5-cyclopropyl-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

2-[(1R,5S)-3-[5-cyclopropyl-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 129278774) has the molecular formula C19H23F3N4O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is 2-[(1R,5S)-3-[5-cyclopropyl-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5S)-3-[5-cyclopropyl-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
PubChem CID129278774
Molecular FormulaC19H23F3N4O3
Molecular Weight412.41 g/mol
Exact Mass412.17
IUPAC Name2-[(1R,5S)-3-[5-cyclopropyl-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESC[C@H]1[C@H](O)CN1c1nc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)c(C2CC2)c(C(F)(F)F)n1
InChIInChI=1S/C19H23F3N4O3/c1-8-13(27)7-26(8)18-23-16(19(20,21)22)15(9-2-3-9)17(24-18)25-5-11-10(4-14(28)29)12(11)6-25/h8-13,27H,2-7H2,1H3,(H,28,29)/t8-,10?,11-,12+,13+/m0/s1
InChIKeyOLZMLWDRLUHLHZ-XWSUQVRSSA-N
XLogP2.10
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-[5-cyclopropyl-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The IUPAC name of 2-[(1R,5S)-3-[5-cyclopropyl-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 129278774) is 2-[(1R,5S)-3-[5-cyclopropyl-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.
What is the SMILES notation for 2-[(1R,5S)-3-[5-cyclopropyl-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The canonical SMILES for 2-[(1R,5S)-3-[5-cyclopropyl-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is C[C@H]1[C@H](O)CN1c1nc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)c(C2CC2)c(C(F)(F)F)n1.
What is the InChIKey of 2-[(1R,5S)-3-[5-cyclopropyl-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The InChIKey is OLZMLWDRLUHLHZ-XWSUQVRSSA-N. The full InChI is InChI=1S/C19H23F3N4O3/c1-8-13(27)7-26(8)18-23-16(19(20,21)22)15(9-2-3-9)17(24-18)25-5-11-10(4-14(28)29)12(11)6-25/h8-13,27H,2-7H2,1H3,(H,28,29)/t8-,10?,11-,12+,13+/m0/s1.
What are the key properties of 2-[(1R,5S)-3-[5-cyclopropyl-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
2-[(1R,5S)-3-[5-cyclopropyl-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid has a molecular weight of 412.41 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-3-[5-cyclopropyl-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 129278774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).