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

C18H24F2N4O3 — CID 129309859

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

2-[(1S,5R)-3-[6-(1,1-difluoroethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-methylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 129309859) has the molecular formula C18H24F2N4O3 and a molecular weight of 382.41 g/mol. Its IUPAC name is 2-[(1S,5R)-3-[6-(1,1-difluoroethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-methylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S,5R)-3-[6-(1,1-difluoroethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-methylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
• PubChem CID: 129309859
• Molecular Formula: C18H24F2N4O3
• Molecular Weight: 382.41 g/mol
• Exact Mass: 382.18
• IUPAC Name: 2-[(1S,5R)-3-[6-(1,1-difluoroethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-methylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
• SMILES: Cc1c(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)nc(N2C[C@@H](O)[C@@H]2C)nc1C(C)(F)F
• InChI: InChI=1S/C18H24F2N4O3/c1-8-15(18(3,19)20)21-17(24-7-13(25)9(24)2)22-16(8)23-5-11-10(4-14(26)27)12(11)6-23/h9-13,25H,4-7H2,1-3H3,(H,26,27)/t9-,10?,11-,12+,13+/m0/s1
• InChIKey: REHFHNKEKZJWIP-OFIBSPLFSA-N
• XLogP: 1.62
• TPSA: 89.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.41
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-[6-(1,1-difluoroethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-methylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?

The IUPAC name of 2-[(1S,5R)-3-[6-(1,1-difluoroethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-methylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 129309859) is 2-[(1S,5R)-3-[6-(1,1-difluoroethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-methylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

What is the SMILES notation for 2-[(1S,5R)-3-[6-(1,1-difluoroethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-methylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?

The canonical SMILES for 2-[(1S,5R)-3-[6-(1,1-difluoroethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-methylpyrimidin-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@@H](O)[C@@H]2C)nc1C(C)(F)F.

What is the InChIKey of 2-[(1S,5R)-3-[6-(1,1-difluoroethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-methylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?

The InChIKey is REHFHNKEKZJWIP-OFIBSPLFSA-N. The full InChI is InChI=1S/C18H24F2N4O3/c1-8-15(18(3,19)20)21-17(24-7-13(25)9(24)2)22-16(8)23-5-11-10(4-14(26)27)12(11)6-23/h9-13,25H,4-7H2,1-3H3,(H,26,27)/t9-,10?,11-,12+,13+/m0/s1.

What are the key properties of 2-[(1S,5R)-3-[6-(1,1-difluoroethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-methylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?

2-[(1S,5R)-3-[6-(1,1-difluoroethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-methylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid has a molecular weight of 382.41 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,5R)-3-[6-(1,1-difluoroethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-methylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 129309859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).