3,3-difluoroazetidine-1-carboxylic acid;12-[(1S,2R,4S)-2-ethyl-4-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxycyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C32H37F2N11O3 — CID 161283919

About 3,3-difluoroazetidine-1-carboxylic acid;12-[(1S,2R,4S)-2-ethyl-4-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxycyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

3,3-difluoroazetidine-1-carboxylic acid;12-[(1S,2R,4S)-2-ethyl-4-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxycyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 161283919) has the molecular formula C32H37F2N11O3 and a molecular weight of 661.72 g/mol. Its IUPAC name is 3,3-difluoroazetidine-1-carboxylic acid;12-[(1S,2R,4S)-2-ethyl-4-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxycyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

• Compound Name: 3,3-difluoroazetidine-1-carboxylic acid;12-[(1S,2R,4S)-2-ethyl-4-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxycyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• PubChem CID: 161283919
• Molecular Formula: C32H37F2N11O3
• Molecular Weight: 661.72 g/mol
• Exact Mass: 661.30
• IUPAC Name: 3,3-difluoroazetidine-1-carboxylic acid;12-[(1S,2R,4S)-2-ethyl-4-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxycyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• SMILES: CC[C@@H]1C[C@H](O[C@H]2C[C@@H](CC)[C@@H](c3nnc4cnc5[nH]ccc5n34)C2)C[C@@H]1c1nnc2cnc3[nH]ccc3n12.O=C(O)N1CC(F)(F)C1
• InChI: InChI=1S/C28H32N10O.C4H5F2NO2/c1-3-15-9-17(11-19(15)27-35-33-23-13-31-25-21(37(23)27)5-7-29-25)39-18-10-16(4-2)20(12-18)28-36-34-24-14-32-26-22(38(24)28)6-8-30-26;5-4(6)1-7(2-4)3(8)9/h5-8,13-20,29-30H,3-4,9-12H2,1-2H3;1-2H2,(H,8,9)/t15-,16-,17+,18+,19+,20+;/m1./s1
• InChIKey: VFLPZHQTAUBHLC-XJRUIICQSA-N
• XLogP: 5.40
• TPSA: 167.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.72
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoroazetidine-1-carboxylic acid;12-[(1S,2R,4S)-2-ethyl-4-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxycyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The IUPAC name of 3,3-difluoroazetidine-1-carboxylic acid;12-[(1S,2R,4S)-2-ethyl-4-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxycyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 161283919) is 3,3-difluoroazetidine-1-carboxylic acid;12-[(1S,2R,4S)-2-ethyl-4-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxycyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

What is the SMILES notation for 3,3-difluoroazetidine-1-carboxylic acid;12-[(1S,2R,4S)-2-ethyl-4-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxycyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The canonical SMILES for 3,3-difluoroazetidine-1-carboxylic acid;12-[(1S,2R,4S)-2-ethyl-4-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxycyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CC[C@@H]1C[C@H](O[C@H]2C[C@@H](CC)[C@@H](c3nnc4cnc5[nH]ccc5n34)C2)C[C@@H]1c1nnc2cnc3[nH]ccc3n12.O=C(O)N1CC(F)(F)C1.

What is the InChIKey of 3,3-difluoroazetidine-1-carboxylic acid;12-[(1S,2R,4S)-2-ethyl-4-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxycyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The InChIKey is VFLPZHQTAUBHLC-XJRUIICQSA-N. The full InChI is InChI=1S/C28H32N10O.C4H5F2NO2/c1-3-15-9-17(11-19(15)27-35-33-23-13-31-25-21(37(23)27)5-7-29-25)39-18-10-16(4-2)20(12-18)28-36-34-24-14-32-26-22(38(24)28)6-8-30-26;5-4(6)1-7(2-4)3(8)9/h5-8,13-20,29-30H,3-4,9-12H2,1-2H3;1-2H2,(H,8,9)/t15-,16-,17+,18+,19+,20+;/m1./s1.

What are the key properties of 3,3-difluoroazetidine-1-carboxylic acid;12-[(1S,2R,4S)-2-ethyl-4-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxycyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

3,3-difluoroazetidine-1-carboxylic acid;12-[(1S,2R,4S)-2-ethyl-4-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxycyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 661.72 g/mol, XLogP of 5.40, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-difluoroazetidine-1-carboxylic acid;12-[(1S,2R,4S)-2-ethyl-4-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxycyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 161283919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).