2-[(3R)-1-[8,8-difluoro-2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]pyrrolidin-3-yl]acetic acid

C18H23F3N4O2 — CID 170939519

About 2-[(3R)-1-[8,8-difluoro-2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]pyrrolidin-3-yl]acetic acid

2-[(3R)-1-[8,8-difluoro-2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]pyrrolidin-3-yl]acetic acid (PubChem CID 170939519) has the molecular formula C18H23F3N4O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-[(3R)-1-[8,8-difluoro-2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R)-1-[8,8-difluoro-2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]pyrrolidin-3-yl]acetic acid
• PubChem CID: 170939519
• Molecular Formula: C18H23F3N4O2
• Molecular Weight: 384.40 g/mol
• Exact Mass: 384.18
• IUPAC Name: 2-[(3R)-1-[8,8-difluoro-2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]pyrrolidin-3-yl]acetic acid
• SMILES: C[C@H]1C(F)CN1c1nc(N2CC[C@H](CC(=O)O)C2)c2c(n1)C(F)(F)CCC2
• InChI: InChI=1S/C18H23F3N4O2/c1-10-13(19)9-25(10)17-22-15-12(3-2-5-18(15,20)21)16(23-17)24-6-4-11(8-24)7-14(26)27/h10-11,13H,2-9H2,1H3,(H,26,27)/t10-,11+,13?/m0/s1
• InChIKey: HSGIARUWIAMEEX-VUDPYIQVSA-N
• XLogP: 2.75
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.40
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[8,8-difluoro-2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]pyrrolidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R)-1-[8,8-difluoro-2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]pyrrolidin-3-yl]acetic acid (CID 170939519) is 2-[(3R)-1-[8,8-difluoro-2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]pyrrolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R)-1-[8,8-difluoro-2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]pyrrolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R)-1-[8,8-difluoro-2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]pyrrolidin-3-yl]acetic acid is C[C@H]1C(F)CN1c1nc(N2CC[C@H](CC(=O)O)C2)c2c(n1)C(F)(F)CCC2.

What is the InChIKey of 2-[(3R)-1-[8,8-difluoro-2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]pyrrolidin-3-yl]acetic acid?

The InChIKey is HSGIARUWIAMEEX-VUDPYIQVSA-N. The full InChI is InChI=1S/C18H23F3N4O2/c1-10-13(19)9-25(10)17-22-15-12(3-2-5-18(15,20)21)16(23-17)24-6-4-11(8-24)7-14(26)27/h10-11,13H,2-9H2,1H3,(H,26,27)/t10-,11+,13?/m0/s1.

What are the key properties of 2-[(3R)-1-[8,8-difluoro-2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]pyrrolidin-3-yl]acetic acid?

2-[(3R)-1-[8,8-difluoro-2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]pyrrolidin-3-yl]acetic acid has a molecular weight of 384.40 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-[8,8-difluoro-2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 170939519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).