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

C16H18ClF3N4O3 — CID 129309716

IUPAC2-[(1R,5S)-3-[5-chloro-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(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C16H18ClF3N4O3/c1-6-10(25)5-24(6)15-21-13(16(18,19)20)12(17)14(22-15)23-3-8-7(2-11(26)27)9(8)4-23/h6-10,25H,2-5H2,1H3,(H,26,27)/t6-,7?,8-,9+,10+/m0/s1
InChIKeyFYIIVGGOOVQJJT-KYZSINFGSA-N
MW406.79 g/mol
LogP1.88
Rot. Bonds4

About 2-[(1R,5S)-3-[5-chloro-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-chloro-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 129309716) has the molecular formula C16H18ClF3N4O3 and a molecular weight of 406.79 g/mol. Its IUPAC name is 2-[(1R,5S)-3-[5-chloro-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-chloro-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 CID129309716
Molecular FormulaC16H18ClF3N4O3
Molecular Weight406.79 g/mol
Exact Mass406.10
IUPAC Name2-[(1R,5S)-3-[5-chloro-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(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C16H18ClF3N4O3/c1-6-10(25)5-24(6)15-21-13(16(18,19)20)12(17)14(22-15)23-3-8-7(2-11(26)27)9(8)4-23/h6-10,25H,2-5H2,1H3,(H,26,27)/t6-,7?,8-,9+,10+/m0/s1
InChIKeyFYIIVGGOOVQJJT-KYZSINFGSA-N
XLogP1.88
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.79
LogP ≤ 51.88
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-chloro-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-chloro-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 129309716) is 2-[(1R,5S)-3-[5-chloro-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-chloro-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-chloro-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(Cl)c(C(F)(F)F)n1.
What is the InChIKey of 2-[(1R,5S)-3-[5-chloro-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 FYIIVGGOOVQJJT-KYZSINFGSA-N. The full InChI is InChI=1S/C16H18ClF3N4O3/c1-6-10(25)5-24(6)15-21-13(16(18,19)20)12(17)14(22-15)23-3-8-7(2-11(26)27)9(8)4-23/h6-10,25H,2-5H2,1H3,(H,26,27)/t6-,7?,8-,9+,10+/m0/s1.
What are the key properties of 2-[(1R,5S)-3-[5-chloro-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-chloro-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 406.79 g/mol, XLogP of 1.88, 4 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-chloro-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 129309716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).