(2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-methylpentan-1-one

C52H54F4N18O4 — CID 159661608

About (2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-methylpentan-1-one

(2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-methylpentan-1-one (PubChem CID 159661608) has the molecular formula C52H54F4N18O4 and a molecular weight of 1071.12 g/mol. Its IUPAC name is (2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-methylpentan-1-one.

Molecular Properties

• Compound Name: (2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-methylpentan-1-one
• PubChem CID: 159661608
• Molecular Formula: C52H54F4N18O4
• Molecular Weight: 1071.12 g/mol
• Exact Mass: 1070.45
• IUPAC Name: (2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-methylpentan-1-one
• SMILES: CC(C)C[C@@H](C(=O)N1CCN(c2ccc(F)cc2F)CC1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.CC(C)C[C@H](C(=O)N1CCN(c2ccc(F)cc2F)CC1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
• InChI: InChI=1S/2C26H27F2N9O2/c2*1-15(2)12-20(25(38)35-9-7-34(8-10-35)19-6-5-16(27)13-18(19)28)36-24-17(14-30-36)23-31-22(21-4-3-11-39-21)33-37(23)26(29)32-24/h2*3-6,11,13-15,20H,7-10,12H2,1-2H3,(H2,29,32)/t2*20-/m10/s1
• InChIKey: MSWLUCROHUCWGN-ZCLATKBISA-N
• XLogP: 7.06
• TPSA: 247.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.12
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-methylpentan-1-one?

The IUPAC name of (2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-methylpentan-1-one (CID 159661608) is (2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-methylpentan-1-one.

What is the SMILES notation for (2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-methylpentan-1-one?

The canonical SMILES for (2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-methylpentan-1-one is CC(C)C[C@@H](C(=O)N1CCN(c2ccc(F)cc2F)CC1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.CC(C)C[C@H](C(=O)N1CCN(c2ccc(F)cc2F)CC1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.

What is the InChIKey of (2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-methylpentan-1-one?

The InChIKey is MSWLUCROHUCWGN-ZCLATKBISA-N. The full InChI is InChI=1S/2C26H27F2N9O2/c2*1-15(2)12-20(25(38)35-9-7-34(8-10-35)19-6-5-16(27)13-18(19)28)36-24-17(14-30-36)23-31-22(21-4-3-11-39-21)33-37(23)26(29)32-24/h2*3-6,11,13-15,20H,7-10,12H2,1-2H3,(H2,29,32)/t2*20-/m10/s1.

What are the key properties of (2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-methylpentan-1-one?

(2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-methylpentan-1-one has a molecular weight of 1071.12 g/mol, XLogP of 7.06, 12 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(2,4-difluorophenyl)piperazin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 159661608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).