4-[[4-[[4-[2-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;N-[[1-[3-chloro-5-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]pyrazol-4-yl]methyl]-3-[2-[2-[2-[4-[[4-[[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanamide

C112H132Cl4N18O19 — CID 158221531

IUPAC4-[[4-[[4-[2-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;N-[[1-[3-chloro-5-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]pyrazol-4-yl]methyl]-3-[2-[2-[2-[4-[[4-[[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanamide
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(CCOCCOCCOCCC(=O)NCc6cnn(-c7ncc(CC(=O)Cc8cnc9cc(Cl)nn9c8[C@H](C)OC)cc7Cl)c6)CC5)cc4)cccc3C2=O)C(=O)C1.C=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCN(CCOCCOCCOCCC(=O)CCCOc6ncc(Cl)cc6CC(=O)Cc6cnc7cc(Cl)nn7c6[C@H](C)OC)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C57H66Cl2N10O9.C55H66Cl2N8O10/c1-38-7-12-49(50(71)25-38)67-36-47-46(57(67)73)5-4-6-51(47)78-37-41-10-8-40(9-11-41)34-66-16-14-65(15-17-66)18-20-76-22-24-77-23-21-75-19-13-54(72)61-31-43-32-63-68(35-43)56-48(58)27-42(30-62-56)26-45(70)28-44-33-60-53-29-52(59)64-69(53)55(44)39(2)74-3;1-37-9-14-48(53(68)60-37)64-35-47-46(55(64)69)7-4-8-49(47)75-36-40-12-10-39(11-13-40)34-63-18-16-62(17-19-63)20-23-72-25-27-73-26-24-71-22-15-44(66)6-5-21-74-54-41(28-43(56)33-59-54)29-45(67)30-42-32-58-51-31-50(57)61-65(51)52(42)38(2)70-3/h4-6,8-11,27,29-30,32-33,35,39,49H,1,7,12-26,28,31,34,36-37H2,2-3H3,(H,61,72);4,7-8,10-13,28,31-33,38,48H,1,5-6,9,14-27,29-30,34-36H2,2-3H3,(H,60,68)/t39-,49?;38-,48-/m00/s1
InChIKeyGDHLNCOBNIJJKC-ZKRAPLMMSA-N
MW2176.21 g/mol
LogP13.57
Rot. Bonds56

About 4-[[4-[[4-[2-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;N-[[1-[3-chloro-5-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]pyrazol-4-yl]methyl]-3-[2-[2-[2-[4-[[4-[[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanamide

4-[[4-[[4-[2-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;N-[[1-[3-chloro-5-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]pyrazol-4-yl]methyl]-3-[2-[2-[2-[4-[[4-[[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 158221531) has the molecular formula C112H132Cl4N18O19 and a molecular weight of 2176.21 g/mol. Its IUPAC name is 4-[[4-[[4-[2-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;N-[[1-[3-chloro-5-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]pyrazol-4-yl]methyl]-3-[2-[2-[2-[4-[[4-[[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanamide.

Molecular Properties

Compound Name4-[[4-[[4-[2-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;N-[[1-[3-chloro-5-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]pyrazol-4-yl]methyl]-3-[2-[2-[2-[4-[[4-[[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanamide
PubChem CID158221531
Molecular FormulaC112H132Cl4N18O19
Molecular Weight2176.21 g/mol
Exact Mass2172.87
IUPAC Name4-[[4-[[4-[2-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;N-[[1-[3-chloro-5-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]pyrazol-4-yl]methyl]-3-[2-[2-[2-[4-[[4-[[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanamide
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(CCOCCOCCOCCC(=O)NCc6cnn(-c7ncc(CC(=O)Cc8cnc9cc(Cl)nn9c8[C@H](C)OC)cc7Cl)c6)CC5)cc4)cccc3C2=O)C(=O)C1.C=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCN(CCOCCOCCOCCC(=O)CCCOc6ncc(Cl)cc6CC(=O)Cc6cnc7cc(Cl)nn7c6[C@H](C)OC)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C57H66Cl2N10O9.C55H66Cl2N8O10/c1-38-7-12-49(50(71)25-38)67-36-47-46(57(67)73)5-4-6-51(47)78-37-41-10-8-40(9-11-41)34-66-16-14-65(15-17-66)18-20-76-22-24-77-23-21-75-19-13-54(72)61-31-43-32-63-68(35-43)56-48(58)27-42(30-62-56)26-45(70)28-44-33-60-53-29-52(59)64-69(53)55(44)39(2)74-3;1-37-9-14-48(53(68)60-37)64-35-47-46(55(64)69)7-4-8-49(47)75-36-40-12-10-39(11-13-40)34-63-18-16-62(17-19-63)20-23-72-25-27-73-26-24-71-22-15-44(66)6-5-21-74-54-41(28-43(56)33-59-54)29-45(67)30-42-32-58-51-31-50(57)61-65(51)52(42)38(2)70-3/h4-6,8-11,27,29-30,32-33,35,39,49H,1,7,12-26,28,31,34,36-37H2,2-3H3,(H,61,72);4,7-8,10-13,28,31-33,38,48H,1,5-6,9,14-27,29-30,34-36H2,2-3H3,(H,60,68)/t39-,49?;38-,48-/m00/s1
InChIKeyGDHLNCOBNIJJKC-ZKRAPLMMSA-N
XLogP13.57
TPSA385.57 Ų
H-Bond Donors2
H-Bond Acceptors33
Rotatable Bonds56
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002176.21
LogP ≤ 513.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[[4-[[4-[2-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;N-[[1-[3-chloro-5-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]pyrazol-4-yl]methyl]-3-[2-[2-[2-[4-[[4-[[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanamide with MolForge

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Related Compounds

4-[[8-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-cyclohexylbenzamide;4-[[8-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;4-[[8-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;N-methyl-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(2-piperazin-1-ylethyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 157294464
CID 157470794
CID 157470794
CID 157492854
CID 157492854
CID 157696988
CID 157696988
(2-chloro-5-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2,3-dimethylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2,6-dimethylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-methoxy-2,5-dimethylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-methoxy-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
CID 157888527
7-N-benzyl-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[2-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(3,4-dimethylphenyl)methyl]-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[2-(1-fluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(1-fluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-methylphenyl)methyl]-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-oxo-4H-chromen-6-yl)methyl]-7-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 157920519
[8-Chloro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(6-methoxy-5-propan-2-yloxy-2-pyridinyl)methanone;(5-methyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen;2,2,2-trifluoro-1-[1'-(4-fluoro-3-methylbenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[1'-[4-methoxy-3-(trifluoromethyl)benzoyl]-3,3-dimethylspiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
CID 158238053
CID 158333555
CID 158333555
CID 158621995
CID 158621995
CID 158735203
CID 158735203
CID 158932832
CID 158932832
7-N-[(4-acetyl-3-methylphenyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-3-methylphenyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-3-methylphenyl)methyl]-3-fluoro-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-3-methylphenyl)methyl]-3-fluoro-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-3-methylphenyl)methyl]-3-fluoro-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-3-methylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 159023091

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[2-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;N-[[1-[3-chloro-5-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]pyrazol-4-yl]methyl]-3-[2-[2-[2-[4-[[4-[[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanamide?
The IUPAC name of 4-[[4-[[4-[2-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;N-[[1-[3-chloro-5-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]pyrazol-4-yl]methyl]-3-[2-[2-[2-[4-[[4-[[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanamide (CID 158221531) is 4-[[4-[[4-[2-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;N-[[1-[3-chloro-5-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]pyrazol-4-yl]methyl]-3-[2-[2-[2-[4-[[4-[[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanamide.
What is the SMILES notation for 4-[[4-[[4-[2-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;N-[[1-[3-chloro-5-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]pyrazol-4-yl]methyl]-3-[2-[2-[2-[4-[[4-[[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanamide?
The canonical SMILES for 4-[[4-[[4-[2-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;N-[[1-[3-chloro-5-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]pyrazol-4-yl]methyl]-3-[2-[2-[2-[4-[[4-[[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanamide is C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(CCOCCOCCOCCC(=O)NCc6cnn(-c7ncc(CC(=O)Cc8cnc9cc(Cl)nn9c8[C@H](C)OC)cc7Cl)c6)CC5)cc4)cccc3C2=O)C(=O)C1.C=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCN(CCOCCOCCOCCC(=O)CCCOc6ncc(Cl)cc6CC(=O)Cc6cnc7cc(Cl)nn7c6[C@H](C)OC)CC5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 4-[[4-[[4-[2-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;N-[[1-[3-chloro-5-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]pyrazol-4-yl]methyl]-3-[2-[2-[2-[4-[[4-[[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanamide?
The InChIKey is GDHLNCOBNIJJKC-ZKRAPLMMSA-N. The full InChI is InChI=1S/C57H66Cl2N10O9.C55H66Cl2N8O10/c1-38-7-12-49(50(71)25-38)67-36-47-46(57(67)73)5-4-6-51(47)78-37-41-10-8-40(9-11-41)34-66-16-14-65(15-17-66)18-20-76-22-24-77-23-21-75-19-13-54(72)61-31-43-32-63-68(35-43)56-48(58)27-42(30-62-56)26-45(70)28-44-33-60-53-29-52(59)64-69(53)55(44)39(2)74-3;1-37-9-14-48(53(68)60-37)64-35-47-46(55(64)69)7-4-8-49(47)75-36-40-12-10-39(11-13-40)34-63-18-16-62(17-19-63)20-23-72-25-27-73-26-24-71-22-15-44(66)6-5-21-74-54-41(28-43(56)33-59-54)29-45(67)30-42-32-58-51-31-50(57)61-65(51)52(42)38(2)70-3/h4-6,8-11,27,29-30,32-33,35,39,49H,1,7,12-26,28,31,34,36-37H2,2-3H3,(H,61,72);4,7-8,10-13,28,31-33,38,48H,1,5-6,9,14-27,29-30,34-36H2,2-3H3,(H,60,68)/t39-,49?;38-,48-/m00/s1.
What are the key properties of 4-[[4-[[4-[2-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;N-[[1-[3-chloro-5-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]pyrazol-4-yl]methyl]-3-[2-[2-[2-[4-[[4-[[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanamide?
4-[[4-[[4-[2-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;N-[[1-[3-chloro-5-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]pyrazol-4-yl]methyl]-3-[2-[2-[2-[4-[[4-[[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 2176.21 g/mol, XLogP of 13.57, 56 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[2-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;N-[[1-[3-chloro-5-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]pyrazol-4-yl]methyl]-3-[2-[2-[2-[4-[[4-[[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 158221531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).