4-[(3R)-3-[1-[1-[(1R)-2-[(5S)-1-(4-amino-4-oxobutyl)-5-[1-[3-cyano-1-[(1R)-2-[(5R)-5-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide

C78H83Cl6N25O2 — CID 134225302

IUPAC4-[(3R)-3-[1-[1-[(1R)-2-[(5S)-1-(4-amino-4-oxobutyl)-5-[1-[3-cyano-1-[(1R)-2-[(5R)-5-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide
SMILESC[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CC(C[C@H](c5ccc(Cl)cc5Cl)n5nc(C#N)c6ncc(N7CC([C@@H]8CC(C[C@H](c9ccc(Cl)cc9Cl)n9nc(C#N)c%10ncc(N%11CC([C@H]%12CCCN(CCCC(N)=O)C%12)C%11)nc%109)CN(CCCC(N)=O)C8)C7)nc65)CN(Cc5ncc[nH]5)C4)C3)nc21
InChIInChI=1S/C78H83Cl6N25O2/c1-44(56-11-8-53(79)23-59(56)82)107-76-73(62(26-85)98-107)92-29-70(95-76)105-41-52(42-105)49-20-46(33-103(36-49)43-69-90-14-15-91-69)22-66(58-13-10-55(81)25-61(58)84)109-78-75(64(28-87)100-109)94-31-72(97-78)106-39-51(40-106)48-19-45(32-102(35-48)18-4-7-68(89)111)21-65(57-12-9-54(80)24-60(57)83)108-77-74(63(27-86)99-108)93-30-71(96-77)104-37-50(38-104)47-5-2-16-101(34-47)17-3-6-67(88)110/h8-15,23-25,29-31,44-52,65-66H,2-7,16-22,32-43H2,1H3,(H2,88,110)(H2,89,111)(H,90,91)/t44-,45?,46?,47+,48-,49+,65-,66-/m1/s1
InChIKeyAVEUNXNIIDCURB-IPXWXTFISA-N
MW1615.41 g/mol
LogP11.96
Rot. Bonds26

About 4-[(3R)-3-[1-[1-[(1R)-2-[(5S)-1-(4-amino-4-oxobutyl)-5-[1-[3-cyano-1-[(1R)-2-[(5R)-5-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide

4-[(3R)-3-[1-[1-[(1R)-2-[(5S)-1-(4-amino-4-oxobutyl)-5-[1-[3-cyano-1-[(1R)-2-[(5R)-5-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide (PubChem CID 134225302) has the molecular formula C78H83Cl6N25O2 and a molecular weight of 1615.41 g/mol. Its IUPAC name is 4-[(3R)-3-[1-[1-[(1R)-2-[(5S)-1-(4-amino-4-oxobutyl)-5-[1-[3-cyano-1-[(1R)-2-[(5R)-5-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide.

Molecular Properties

Compound Name4-[(3R)-3-[1-[1-[(1R)-2-[(5S)-1-(4-amino-4-oxobutyl)-5-[1-[3-cyano-1-[(1R)-2-[(5R)-5-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide
PubChem CID134225302
Molecular FormulaC78H83Cl6N25O2
Molecular Weight1615.41 g/mol
Exact Mass1611.53
IUPAC Name4-[(3R)-3-[1-[1-[(1R)-2-[(5S)-1-(4-amino-4-oxobutyl)-5-[1-[3-cyano-1-[(1R)-2-[(5R)-5-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide
SMILESC[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CC(C[C@H](c5ccc(Cl)cc5Cl)n5nc(C#N)c6ncc(N7CC([C@@H]8CC(C[C@H](c9ccc(Cl)cc9Cl)n9nc(C#N)c%10ncc(N%11CC([C@H]%12CCCN(CCCC(N)=O)C%12)C%11)nc%109)CN(CCCC(N)=O)C8)C7)nc65)CN(Cc5ncc[nH]5)C4)C3)nc21
InChIInChI=1S/C78H83Cl6N25O2/c1-44(56-11-8-53(79)23-59(56)82)107-76-73(62(26-85)98-107)92-29-70(95-76)105-41-52(42-105)49-20-46(33-103(36-49)43-69-90-14-15-91-69)22-66(58-13-10-55(81)25-61(58)84)109-78-75(64(28-87)100-109)94-31-72(97-78)106-39-51(40-106)48-19-45(32-102(35-48)18-4-7-68(89)111)21-65(57-12-9-54(80)24-60(57)83)108-77-74(63(27-86)99-108)93-30-71(96-77)104-37-50(38-104)47-5-2-16-101(34-47)17-3-6-67(88)110/h8-15,23-25,29-31,44-52,65-66H,2-7,16-22,32-43H2,1H3,(H2,88,110)(H2,89,111)(H,90,91)/t44-,45?,46?,47+,48-,49+,65-,66-/m1/s1
InChIKeyAVEUNXNIIDCURB-IPXWXTFISA-N
XLogP11.96
TPSA336.47 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001615.41
LogP ≤ 511.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Analyze 4-[(3R)-3-[1-[1-[(1R)-2-[(5S)-1-(4-amino-4-oxobutyl)-5-[1-[3-cyano-1-[(1R)-2-[(5R)-5-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[1-[1-[(1R)-2-[(5S)-1-(4-amino-4-oxobutyl)-5-[1-[3-cyano-1-[(1R)-2-[(5R)-5-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide?
The IUPAC name of 4-[(3R)-3-[1-[1-[(1R)-2-[(5S)-1-(4-amino-4-oxobutyl)-5-[1-[3-cyano-1-[(1R)-2-[(5R)-5-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide (CID 134225302) is 4-[(3R)-3-[1-[1-[(1R)-2-[(5S)-1-(4-amino-4-oxobutyl)-5-[1-[3-cyano-1-[(1R)-2-[(5R)-5-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide.
What is the SMILES notation for 4-[(3R)-3-[1-[1-[(1R)-2-[(5S)-1-(4-amino-4-oxobutyl)-5-[1-[3-cyano-1-[(1R)-2-[(5R)-5-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide?
The canonical SMILES for 4-[(3R)-3-[1-[1-[(1R)-2-[(5S)-1-(4-amino-4-oxobutyl)-5-[1-[3-cyano-1-[(1R)-2-[(5R)-5-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide is C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CC(C[C@H](c5ccc(Cl)cc5Cl)n5nc(C#N)c6ncc(N7CC([C@@H]8CC(C[C@H](c9ccc(Cl)cc9Cl)n9nc(C#N)c%10ncc(N%11CC([C@H]%12CCCN(CCCC(N)=O)C%12)C%11)nc%109)CN(CCCC(N)=O)C8)C7)nc65)CN(Cc5ncc[nH]5)C4)C3)nc21.
What is the InChIKey of 4-[(3R)-3-[1-[1-[(1R)-2-[(5S)-1-(4-amino-4-oxobutyl)-5-[1-[3-cyano-1-[(1R)-2-[(5R)-5-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide?
The InChIKey is AVEUNXNIIDCURB-IPXWXTFISA-N. The full InChI is InChI=1S/C78H83Cl6N25O2/c1-44(56-11-8-53(79)23-59(56)82)107-76-73(62(26-85)98-107)92-29-70(95-76)105-41-52(42-105)49-20-46(33-103(36-49)43-69-90-14-15-91-69)22-66(58-13-10-55(81)25-61(58)84)109-78-75(64(28-87)100-109)94-31-72(97-78)106-39-51(40-106)48-19-45(32-102(35-48)18-4-7-68(89)111)21-65(57-12-9-54(80)24-60(57)83)108-77-74(63(27-86)99-108)93-30-71(96-77)104-37-50(38-104)47-5-2-16-101(34-47)17-3-6-67(88)110/h8-15,23-25,29-31,44-52,65-66H,2-7,16-22,32-43H2,1H3,(H2,88,110)(H2,89,111)(H,90,91)/t44-,45?,46?,47+,48-,49+,65-,66-/m1/s1.
What are the key properties of 4-[(3R)-3-[1-[1-[(1R)-2-[(5S)-1-(4-amino-4-oxobutyl)-5-[1-[3-cyano-1-[(1R)-2-[(5R)-5-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide?
4-[(3R)-3-[1-[1-[(1R)-2-[(5S)-1-(4-amino-4-oxobutyl)-5-[1-[3-cyano-1-[(1R)-2-[(5R)-5-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide has a molecular weight of 1615.41 g/mol, XLogP of 11.96, 26 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[1-[1-[(1R)-2-[(5S)-1-(4-amino-4-oxobutyl)-5-[1-[3-cyano-1-[(1R)-2-[(5R)-5-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide is sourced from PubChem (CID 134225302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).