2,2-difluoroethylcarbamic 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

C31H37F2N11O3 — CID 159216727

About 2,2-difluoroethylcarbamic 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

2,2-difluoroethylcarbamic 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 159216727) has the molecular formula C31H37F2N11O3 and a molecular weight of 649.71 g/mol. Its IUPAC name is 2,2-difluoroethylcarbamic 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: 2,2-difluoroethylcarbamic 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: 159216727
• Molecular Formula: C31H37F2N11O3
• Molecular Weight: 649.71 g/mol
• Exact Mass: 649.30
• IUPAC Name: 2,2-difluoroethylcarbamic 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)NCC(F)F
• InChI: InChI=1S/C28H32N10O.C3H5F2NO2/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;4-2(5)1-6-3(7)8/h5-8,13-20,29-30H,3-4,9-12H2,1-2H3;2,6H,1H2,(H,7,8)/t15-,16-,17+,18+,19+,20+;/m1./s1
• InChIKey: KRDZCBXRRGTCKF-XJRUIICQSA-N
• XLogP: 5.30
• TPSA: 176.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.71
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethylcarbamic 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 2,2-difluoroethylcarbamic 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 159216727) is 2,2-difluoroethylcarbamic 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 2,2-difluoroethylcarbamic 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 2,2-difluoroethylcarbamic 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)NCC(F)F.

What is the InChIKey of 2,2-difluoroethylcarbamic 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 KRDZCBXRRGTCKF-XJRUIICQSA-N. The full InChI is InChI=1S/C28H32N10O.C3H5F2NO2/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;4-2(5)1-6-3(7)8/h5-8,13-20,29-30H,3-4,9-12H2,1-2H3;2,6H,1H2,(H,7,8)/t15-,16-,17+,18+,19+,20+;/m1./s1.

What are the key properties of 2,2-difluoroethylcarbamic 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?

2,2-difluoroethylcarbamic 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 649.71 g/mol, XLogP of 5.30, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoroethylcarbamic 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 159216727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).