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

C18H23F3N4O3 — CID 129309721

IUPAC2-[(1S,5R)-3-[2-[(2S,3R)-3-hydroxy-2,3-dimethylazetidin-1-yl]-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESCc1c(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)nc(N2C[C@@](C)(O)[C@@H]2C)nc1C(F)(F)F
InChIInChI=1S/C18H23F3N4O3/c1-8-14(18(19,20)21)22-16(25-7-17(3,28)9(25)2)23-15(8)24-5-11-10(4-13(26)27)12(11)6-24/h9-12,28H,4-7H2,1-3H3,(H,26,27)/t9-,10?,11-,12+,17+/m0/s1
InChIKeyHIYIBRUFHDVQJB-OPTLGHDUSA-N
MW400.40 g/mol
LogP1.92
Rot. Bonds4

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

2-[(1S,5R)-3-[2-[(2S,3R)-3-hydroxy-2,3-dimethylazetidin-1-yl]-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 129309721) has the molecular formula C18H23F3N4O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-[(1S,5R)-3-[2-[(2S,3R)-3-hydroxy-2,3-dimethylazetidin-1-yl]-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R)-3-[2-[(2S,3R)-3-hydroxy-2,3-dimethylazetidin-1-yl]-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
PubChem CID129309721
Molecular FormulaC18H23F3N4O3
Molecular Weight400.40 g/mol
Exact Mass400.17
IUPAC Name2-[(1S,5R)-3-[2-[(2S,3R)-3-hydroxy-2,3-dimethylazetidin-1-yl]-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESCc1c(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)nc(N2C[C@@](C)(O)[C@@H]2C)nc1C(F)(F)F
InChIInChI=1S/C18H23F3N4O3/c1-8-14(18(19,20)21)22-16(25-7-17(3,28)9(25)2)23-15(8)24-5-11-10(4-13(26)27)12(11)6-24/h9-12,28H,4-7H2,1-3H3,(H,26,27)/t9-,10?,11-,12+,17+/m0/s1
InChIKeyHIYIBRUFHDVQJB-OPTLGHDUSA-N
XLogP1.92
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1S,5R)-3-[2-[(2S,3R)-3-hydroxy-2,3-dimethylazetidin-1-yl]-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid with MolForge

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Related Compounds

Ketohexokinase inhibitor 1
CID 129278694
US10174007, Example 5
CID 129278758
methyl 2-(rel-(1R,5S,6r)-3-(2-((S)-2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl)acetate
CID 129303147
US10174007, Example 13
CID 129278495
US10174007, Example 8
CID 129278500
US10174007, Example 6
CID 129278511
US10174007, Example 24
CID 129278696
US10174007, Example 7
CID 129278774
US11634410, Example 47
CID 129303148
US11634410, Example 14
CID 129309712
US11634410, Example 20
CID 129309715
US11634410, Example 16
CID 129309716

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-[2-[(2S,3R)-3-hydroxy-2,3-dimethylazetidin-1-yl]-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The IUPAC name of 2-[(1S,5R)-3-[2-[(2S,3R)-3-hydroxy-2,3-dimethylazetidin-1-yl]-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 129309721) is 2-[(1S,5R)-3-[2-[(2S,3R)-3-hydroxy-2,3-dimethylazetidin-1-yl]-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5R)-3-[2-[(2S,3R)-3-hydroxy-2,3-dimethylazetidin-1-yl]-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The canonical SMILES for 2-[(1S,5R)-3-[2-[(2S,3R)-3-hydroxy-2,3-dimethylazetidin-1-yl]-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is Cc1c(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)nc(N2C[C@@](C)(O)[C@@H]2C)nc1C(F)(F)F.
What is the InChIKey of 2-[(1S,5R)-3-[2-[(2S,3R)-3-hydroxy-2,3-dimethylazetidin-1-yl]-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The InChIKey is HIYIBRUFHDVQJB-OPTLGHDUSA-N. The full InChI is InChI=1S/C18H23F3N4O3/c1-8-14(18(19,20)21)22-16(25-7-17(3,28)9(25)2)23-15(8)24-5-11-10(4-13(26)27)12(11)6-24/h9-12,28H,4-7H2,1-3H3,(H,26,27)/t9-,10?,11-,12+,17+/m0/s1.
What are the key properties of 2-[(1S,5R)-3-[2-[(2S,3R)-3-hydroxy-2,3-dimethylazetidin-1-yl]-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
2-[(1S,5R)-3-[2-[(2S,3R)-3-hydroxy-2,3-dimethylazetidin-1-yl]-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid has a molecular weight of 400.40 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-[2-[(2S,3R)-3-hydroxy-2,3-dimethylazetidin-1-yl]-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 129309721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).