(3S)-3-[5-[4-[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]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]pyrrolidin-2-one

C26H26F2N10O3 — CID 146467694

About (3S)-3-[5-[4-[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]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]pyrrolidin-2-one

(3S)-3-[5-[4-[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]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]pyrrolidin-2-one (PubChem CID 146467694) has the molecular formula C26H26F2N10O3 and a molecular weight of 564.56 g/mol. Its IUPAC name is (3S)-3-[5-[4-[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]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S)-3-[5-[4-[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]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]pyrrolidin-2-one
• PubChem CID: 146467694
• Molecular Formula: C26H26F2N10O3
• Molecular Weight: 564.56 g/mol
• Exact Mass: 564.22
• IUPAC Name: (3S)-3-[5-[4-[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]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]pyrrolidin-2-one
• SMILES: Nc1nc2c(cnn2CCN2CCN(c3cc(O[C@H]4CCNC4=O)c(F)cc3F)CC2)c2nc(-c3ccco3)nn12
• InChI: InChI=1S/C26H26F2N10O3/c27-16-12-17(28)21(41-20-3-4-30-25(20)39)13-18(16)36-8-5-35(6-9-36)7-10-37-23-15(14-31-37)24-32-22(19-2-1-11-40-19)34-38(24)26(29)33-23/h1-2,11-14,20H,3-10H2,(H2,29,33)(H,30,39)/t20-/m0/s1
• InChIKey: FGHPBHABTDZPKU-FQEVSTJZSA-N
• XLogP: 1.68
• TPSA: 144.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[4-[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]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]pyrrolidin-2-one?

The IUPAC name of (3S)-3-[5-[4-[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]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]pyrrolidin-2-one (CID 146467694) is (3S)-3-[5-[4-[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]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]pyrrolidin-2-one.

What is the SMILES notation for (3S)-3-[5-[4-[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]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]pyrrolidin-2-one?

The canonical SMILES for (3S)-3-[5-[4-[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]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]pyrrolidin-2-one is Nc1nc2c(cnn2CCN2CCN(c3cc(O[C@H]4CCNC4=O)c(F)cc3F)CC2)c2nc(-c3ccco3)nn12.

What is the InChIKey of (3S)-3-[5-[4-[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]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]pyrrolidin-2-one?

The InChIKey is FGHPBHABTDZPKU-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26F2N10O3/c27-16-12-17(28)21(41-20-3-4-30-25(20)39)13-18(16)36-8-5-35(6-9-36)7-10-37-23-15(14-31-37)24-32-22(19-2-1-11-40-19)34-38(24)26(29)33-23/h1-2,11-14,20H,3-10H2,(H2,29,33)(H,30,39)/t20-/m0/s1.

What are the key properties of (3S)-3-[5-[4-[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]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]pyrrolidin-2-one?

(3S)-3-[5-[4-[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]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]pyrrolidin-2-one has a molecular weight of 564.56 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-[4-[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]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]pyrrolidin-2-one is sourced from PubChem (CID 146467694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).