5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-6-chloro-1-[1,2-diamino-1-[(1S,6R,7R)-3-[3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-fluoroquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]indole-2,3-dione

C80H64Cl2F4N22O3 — CID 170430510

About 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-6-chloro-1-[1,2-diamino-1-[(1S,6R,7R)-3-[3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-fluoroquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]indole-2,3-dione

5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-6-chloro-1-[1,2-diamino-1-[(1S,6R,7R)-3-[3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-fluoroquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]indole-2,3-dione (PubChem CID 170430510) has the molecular formula C80H64Cl2F4N22O3 and a molecular weight of 1528.44 g/mol. Its IUPAC name is 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-6-chloro-1-[1,2-diamino-1-[(1S,6R,7R)-3-[3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-fluoroquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]indole-2,3-dione.

Molecular Properties

• Compound Name: 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-6-chloro-1-[1,2-diamino-1-[(1S,6R,7R)-3-[3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-fluoroquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]indole-2,3-dione
• PubChem CID: 170430510
• Molecular Formula: C80H64Cl2F4N22O3
• Molecular Weight: 1528.44 g/mol
• Exact Mass: 1526.48
• IUPAC Name: 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-6-chloro-1-[1,2-diamino-1-[(1S,6R,7R)-3-[3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-fluoroquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]indole-2,3-dione
• SMILES: Cc1nc(-c2ccc(-c3n[nH]c4nc(N5CC[C@@H]6[C@H](C5)[C@]6(c5ccccc5F)C(N)(C(N)[C@]5(c6ccccc6F)[C@@H]6CCN(c7cnc8c(-c9ccc(F)c%10ncccc9%10)n[nH]c8n7)C[C@@H]65)N5C(=O)C(=O)c6cc(-c7n[nH]c8nc(N9CC[C@@H]%10[C@H](C9)[C@@]%10(CN)c9ccccc9F)cnc78)c(Cl)cc65)cnc34)c(Cl)c2)no1
• InChI: InChI=1S/C80H64Cl2F4N22O3/c1-37-94-71(104-111-37)38-16-17-41(53(81)27-38)65-68-73(102-99-65)97-62(32-92-68)107-26-22-46-52(35-107)79(46,49-12-4-7-15-57(49)85)80(89,76(88)78(48-11-3-6-14-56(48)84)45-21-25-106(34-51(45)78)61-31-91-67-64(98-101-72(67)96-61)40-18-19-58(86)63-39(40)9-8-23-90-63)108-59-29-54(82)42(28-43(59)70(109)75(108)110)66-69-74(103-100-66)95-60(30-93-69)105-24-20-44-50(33-105)77(44,36-87)47-10-2-5-13-55(47)83/h2-19,23,27-32,44-46,50-52,76H,20-22,24-26,33-36,87-89H2,1H3,(H,95,100,103)(H,96,98,101)(H,97,99,102)/t44-,45-,46-,50+,51+,52+,76?,77-,78+,79+,80?/m1/s1
• InChIKey: AZAYCJBLRJNKBA-MYEJUAROSA-N
• XLogP: 11.51
• TPSA: 340.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1528.44
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-6-chloro-1-[1,2-diamino-1-[(1S,6R,7R)-3-[3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-fluoroquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]indole-2,3-dione?

The IUPAC name of 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-6-chloro-1-[1,2-diamino-1-[(1S,6R,7R)-3-[3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-fluoroquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]indole-2,3-dione (CID 170430510) is 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-6-chloro-1-[1,2-diamino-1-[(1S,6R,7R)-3-[3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-fluoroquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]indole-2,3-dione.

What is the SMILES notation for 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-6-chloro-1-[1,2-diamino-1-[(1S,6R,7R)-3-[3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-fluoroquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]indole-2,3-dione?

The canonical SMILES for 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-6-chloro-1-[1,2-diamino-1-[(1S,6R,7R)-3-[3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-fluoroquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]indole-2,3-dione is Cc1nc(-c2ccc(-c3n[nH]c4nc(N5CC[C@@H]6[C@H](C5)[C@]6(c5ccccc5F)C(N)(C(N)[C@]5(c6ccccc6F)[C@@H]6CCN(c7cnc8c(-c9ccc(F)c%10ncccc9%10)n[nH]c8n7)C[C@@H]65)N5C(=O)C(=O)c6cc(-c7n[nH]c8nc(N9CC[C@@H]%10[C@H](C9)[C@@]%10(CN)c9ccccc9F)cnc78)c(Cl)cc65)cnc34)c(Cl)c2)no1.

What is the InChIKey of 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-6-chloro-1-[1,2-diamino-1-[(1S,6R,7R)-3-[3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-fluoroquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]indole-2,3-dione?

The InChIKey is AZAYCJBLRJNKBA-MYEJUAROSA-N. The full InChI is InChI=1S/C80H64Cl2F4N22O3/c1-37-94-71(104-111-37)38-16-17-41(53(81)27-38)65-68-73(102-99-65)97-62(32-92-68)107-26-22-46-52(35-107)79(46,49-12-4-7-15-57(49)85)80(89,76(88)78(48-11-3-6-14-56(48)84)45-21-25-106(34-51(45)78)61-31-91-67-64(98-101-72(67)96-61)40-18-19-58(86)63-39(40)9-8-23-90-63)108-59-29-54(82)42(28-43(59)70(109)75(108)110)66-69-74(103-100-66)95-60(30-93-69)105-24-20-44-50(33-105)77(44,36-87)47-10-2-5-13-55(47)83/h2-19,23,27-32,44-46,50-52,76H,20-22,24-26,33-36,87-89H2,1H3,(H,95,100,103)(H,96,98,101)(H,97,99,102)/t44-,45-,46-,50+,51+,52+,76?,77-,78+,79+,80?/m1/s1.

What are the key properties of 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-6-chloro-1-[1,2-diamino-1-[(1S,6R,7R)-3-[3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-fluoroquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]indole-2,3-dione?

5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-6-chloro-1-[1,2-diamino-1-[(1S,6R,7R)-3-[3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-fluoroquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]indole-2,3-dione has a molecular weight of 1528.44 g/mol, XLogP of 11.51, 15 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-6-chloro-1-[1,2-diamino-1-[(1S,6R,7R)-3-[3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-2-[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-fluoroquinolin-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]ethyl]indole-2,3-dione is sourced from PubChem (CID 170430510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).