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

C19H24F2N4O3 — CID 129309799

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

2-[(1S,5R)-3-[5-cyclopropyl-6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 129309799) has the molecular formula C19H24F2N4O3 and a molecular weight of 394.42 g/mol. Its IUPAC name is 2-[(1S,5R)-3-[5-cyclopropyl-6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S,5R)-3-[5-cyclopropyl-6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
• PubChem CID: 129309799
• Molecular Formula: C19H24F2N4O3
• Molecular Weight: 394.42 g/mol
• Exact Mass: 394.18
• IUPAC Name: 2-[(1S,5R)-3-[5-cyclopropyl-6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
• SMILES: C[C@H]1[C@H](O)CN1c1nc(C(F)F)c(C2CC2)c(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)n1
• InChI: InChI=1S/C19H24F2N4O3/c1-8-13(26)7-25(8)19-22-16(17(20)21)15(9-2-3-9)18(23-19)24-5-11-10(4-14(27)28)12(11)6-24/h8-13,17,26H,2-7H2,1H3,(H,27,28)/t8-,10?,11-,12+,13+/m0/s1
• InChIKey: SPINDYGKANBQAD-XWSUQVRSSA-N
• XLogP: 2.02
• TPSA: 89.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.42
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(1S,5R)-3-[5-cyclopropyl-6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 129309799) is 2-[(1S,5R)-3-[5-cyclopropyl-6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

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

The canonical SMILES for 2-[(1S,5R)-3-[5-cyclopropyl-6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is C[C@H]1[C@H](O)CN1c1nc(C(F)F)c(C2CC2)c(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)n1.

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

The InChIKey is SPINDYGKANBQAD-XWSUQVRSSA-N. The full InChI is InChI=1S/C19H24F2N4O3/c1-8-13(26)7-25(8)19-22-16(17(20)21)15(9-2-3-9)18(23-19)24-5-11-10(4-14(27)28)12(11)6-24/h8-13,17,26H,2-7H2,1H3,(H,27,28)/t8-,10?,11-,12+,13+/m0/s1.

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

2-[(1S,5R)-3-[5-cyclopropyl-6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid has a molecular weight of 394.42 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,5R)-3-[5-cyclopropyl-6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 129309799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).