3,4-diamino-2-[4-[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]-3-chlorophenyl]-4-[(1S,6R,7R)-3-[3-(4-chloro-1-methylbenzimidazol-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[(1S,6R,7R)-3-[3-(3,5-difluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]butanamide

C76H66Cl2F5N21O — CID 170430337

IUPAC3,4-diamino-2-[4-[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]-3-chlorophenyl]-4-[(1S,6R,7R)-3-[3-(4-chloro-1-methylbenzimidazol-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[(1S,6R,7R)-3-[3-(3,5-difluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]butanamide
SMILESCn1cnc2c(Cl)c(-c3n[nH]c4nc(N5CC[C@@H]6[C@H](C5)[C@]6(c5ccccc5F)C(N)C(N)(C(C(N)=O)c5ccc(-c6n[nH]c7nc(N8CC[C@@H]9[C@H](C8)[C@@]9(CN)c8ccccc8F)cnc67)c(Cl)c5)[C@]5(c6ccccc6F)[C@@H]6CCN(c7cnc8c(-c9cc(F)cc(F)c9)n[nH]c8n7)C[C@@H]65)cnc34)ccc21
InChIInChI=1S/C76H66Cl2F5N21O/c1-101-35-91-64-55(101)17-16-41(60(64)78)63-67-71(100-97-63)94-57(30-90-67)103-22-19-43-49(32-103)74(43,46-9-3-6-12-53(46)82)72(86)76(87,75(47-10-4-7-13-54(47)83)44-20-23-104(33-50(44)75)58-28-88-65-61(95-98-69(65)92-58)37-24-38(79)27-39(80)25-37)59(68(85)105)36-14-15-40(51(77)26-36)62-66-70(99-96-62)93-56(29-89-66)102-21-18-42-48(31-102)73(42,34-84)45-8-2-5-11-52(45)81/h2-17,24-30,35,42-44,48-50,59,72H,18-23,31-34,84,86-87H2,1H3,(H2,85,105)(H,92,95,98)(H,93,96,99)(H,94,97,100)/t42-,43-,44-,48+,49+,50+,59?,72?,73-,74+,75+,76?/m1/s1
InChIKeySFTDBIYOWKGMRJ-PDVUUXMDSA-N
MW1455.41 g/mol
LogP10.71
Rot. Bonds16

About 3,4-diamino-2-[4-[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]-3-chlorophenyl]-4-[(1S,6R,7R)-3-[3-(4-chloro-1-methylbenzimidazol-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[(1S,6R,7R)-3-[3-(3,5-difluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]butanamide

3,4-diamino-2-[4-[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]-3-chlorophenyl]-4-[(1S,6R,7R)-3-[3-(4-chloro-1-methylbenzimidazol-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[(1S,6R,7R)-3-[3-(3,5-difluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]butanamide (PubChem CID 170430337) has the molecular formula C76H66Cl2F5N21O and a molecular weight of 1455.41 g/mol. Its IUPAC name is 3,4-diamino-2-[4-[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]-3-chlorophenyl]-4-[(1S,6R,7R)-3-[3-(4-chloro-1-methylbenzimidazol-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[(1S,6R,7R)-3-[3-(3,5-difluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]butanamide.

Molecular Properties

Compound Name3,4-diamino-2-[4-[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]-3-chlorophenyl]-4-[(1S,6R,7R)-3-[3-(4-chloro-1-methylbenzimidazol-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[(1S,6R,7R)-3-[3-(3,5-difluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]butanamide
PubChem CID170430337
Molecular FormulaC76H66Cl2F5N21O
Molecular Weight1455.41 g/mol
Exact Mass1453.51
IUPAC Name3,4-diamino-2-[4-[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]-3-chlorophenyl]-4-[(1S,6R,7R)-3-[3-(4-chloro-1-methylbenzimidazol-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[(1S,6R,7R)-3-[3-(3,5-difluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]butanamide
SMILESCn1cnc2c(Cl)c(-c3n[nH]c4nc(N5CC[C@@H]6[C@H](C5)[C@]6(c5ccccc5F)C(N)C(N)(C(C(N)=O)c5ccc(-c6n[nH]c7nc(N8CC[C@@H]9[C@H](C8)[C@@]9(CN)c8ccccc8F)cnc67)c(Cl)c5)[C@]5(c6ccccc6F)[C@@H]6CCN(c7cnc8c(-c9cc(F)cc(F)c9)n[nH]c8n7)C[C@@H]65)cnc34)ccc21
InChIInChI=1S/C76H66Cl2F5N21O/c1-101-35-91-64-55(101)17-16-41(60(64)78)63-67-71(100-97-63)94-57(30-90-67)103-22-19-43-49(32-103)74(43,46-9-3-6-12-53(46)82)72(86)76(87,75(47-10-4-7-13-54(47)83)44-20-23-104(33-50(44)75)58-28-88-65-61(95-98-69(65)92-58)37-24-38(79)27-39(80)25-37)59(68(85)105)36-14-15-40(51(77)26-36)62-66-70(99-96-62)93-56(29-89-66)102-21-18-42-48(31-102)73(42,34-84)45-8-2-5-11-52(45)81/h2-17,24-30,35,42-44,48-50,59,72H,18-23,31-34,84,86-87H2,1H3,(H2,85,105)(H,92,95,98)(H,93,96,99)(H,94,97,100)/t42-,43-,44-,48+,49+,50+,59?,72?,73-,74+,75+,76?/m1/s1
InChIKeySFTDBIYOWKGMRJ-PDVUUXMDSA-N
XLogP10.71
TPSA312.07 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001455.41
LogP ≤ 510.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Analyze 3,4-diamino-2-[4-[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]-3-chlorophenyl]-4-[(1S,6R,7R)-3-[3-(4-chloro-1-methylbenzimidazol-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[(1S,6R,7R)-3-[3-(3,5-difluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-2-[4-[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]-3-chlorophenyl]-4-[(1S,6R,7R)-3-[3-(4-chloro-1-methylbenzimidazol-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[(1S,6R,7R)-3-[3-(3,5-difluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]butanamide?
The IUPAC name of 3,4-diamino-2-[4-[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]-3-chlorophenyl]-4-[(1S,6R,7R)-3-[3-(4-chloro-1-methylbenzimidazol-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[(1S,6R,7R)-3-[3-(3,5-difluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]butanamide (CID 170430337) is 3,4-diamino-2-[4-[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]-3-chlorophenyl]-4-[(1S,6R,7R)-3-[3-(4-chloro-1-methylbenzimidazol-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[(1S,6R,7R)-3-[3-(3,5-difluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]butanamide.
What is the SMILES notation for 3,4-diamino-2-[4-[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]-3-chlorophenyl]-4-[(1S,6R,7R)-3-[3-(4-chloro-1-methylbenzimidazol-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[(1S,6R,7R)-3-[3-(3,5-difluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]butanamide?
The canonical SMILES for 3,4-diamino-2-[4-[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]-3-chlorophenyl]-4-[(1S,6R,7R)-3-[3-(4-chloro-1-methylbenzimidazol-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[(1S,6R,7R)-3-[3-(3,5-difluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]butanamide is Cn1cnc2c(Cl)c(-c3n[nH]c4nc(N5CC[C@@H]6[C@H](C5)[C@]6(c5ccccc5F)C(N)C(N)(C(C(N)=O)c5ccc(-c6n[nH]c7nc(N8CC[C@@H]9[C@H](C8)[C@@]9(CN)c8ccccc8F)cnc67)c(Cl)c5)[C@]5(c6ccccc6F)[C@@H]6CCN(c7cnc8c(-c9cc(F)cc(F)c9)n[nH]c8n7)C[C@@H]65)cnc34)ccc21.
What is the InChIKey of 3,4-diamino-2-[4-[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]-3-chlorophenyl]-4-[(1S,6R,7R)-3-[3-(4-chloro-1-methylbenzimidazol-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[(1S,6R,7R)-3-[3-(3,5-difluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]butanamide?
The InChIKey is SFTDBIYOWKGMRJ-PDVUUXMDSA-N. The full InChI is InChI=1S/C76H66Cl2F5N21O/c1-101-35-91-64-55(101)17-16-41(60(64)78)63-67-71(100-97-63)94-57(30-90-67)103-22-19-43-49(32-103)74(43,46-9-3-6-12-53(46)82)72(86)76(87,75(47-10-4-7-13-54(47)83)44-20-23-104(33-50(44)75)58-28-88-65-61(95-98-69(65)92-58)37-24-38(79)27-39(80)25-37)59(68(85)105)36-14-15-40(51(77)26-36)62-66-70(99-96-62)93-56(29-89-66)102-21-18-42-48(31-102)73(42,34-84)45-8-2-5-11-52(45)81/h2-17,24-30,35,42-44,48-50,59,72H,18-23,31-34,84,86-87H2,1H3,(H2,85,105)(H,92,95,98)(H,93,96,99)(H,94,97,100)/t42-,43-,44-,48+,49+,50+,59?,72?,73-,74+,75+,76?/m1/s1.
What are the key properties of 3,4-diamino-2-[4-[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]-3-chlorophenyl]-4-[(1S,6R,7R)-3-[3-(4-chloro-1-methylbenzimidazol-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[(1S,6R,7R)-3-[3-(3,5-difluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]butanamide?
3,4-diamino-2-[4-[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]-3-chlorophenyl]-4-[(1S,6R,7R)-3-[3-(4-chloro-1-methylbenzimidazol-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[(1S,6R,7R)-3-[3-(3,5-difluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]butanamide has a molecular weight of 1455.41 g/mol, XLogP of 10.71, 16 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-2-[4-[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]-3-chlorophenyl]-4-[(1S,6R,7R)-3-[3-(4-chloro-1-methylbenzimidazol-5-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]-3-[(1S,6R,7R)-3-[3-(3,5-difluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]butanamide is sourced from PubChem (CID 170430337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).