(2S)-N-benzyl-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide

C89H112Cl2F3N17O15 — CID 155564785

IUPAC(2S)-N-benzyl-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide
SMILESCC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCn4cc(CCC(=O)NCC[C@H](NC(=O)[C@H](Cc5ccc(F)c(F)c5)NC(=O)Nc5ccc6c(CN7CCCC7)nn(Cc7c(Cl)cccc7Cl)c6c5)C(=O)NCc5ccccc5)nn4)CC3(C)C)nc12
InChIInChI=1S/C89H112Cl2F3N17O15/c1-61(2)69-54-76(64-16-18-65(92)19-17-64)103-111-59-79(99-84(69)111)87(117)109-33-32-107(60-89(109,3)4)83(114)26-25-82(113)96-29-35-119-37-39-121-41-43-123-45-47-125-49-50-126-48-46-124-44-42-122-40-38-120-36-34-108-56-67(102-105-108)21-24-81(112)95-28-27-75(85(115)97-55-62-11-6-5-7-12-62)100-86(116)77(52-63-15-23-73(93)74(94)51-63)101-88(118)98-66-20-22-68-78(58-106-30-8-9-31-106)104-110(80(68)53-66)57-70-71(90)13-10-14-72(70)91/h5-7,10-20,22-23,51,53-54,56,59,61,75,77H,8-9,21,24-50,52,55,57-58,60H2,1-4H3,(H,95,112)(H,96,113)(H,97,115)(H,100,116)(H2,98,101,118)/t75-,77-/m0/s1
InChIKeyMZZHAFWMIZGYBK-RMOZULIXSA-N
MW1787.88 g/mol
LogP9.29
Rot. Bonds52

About (2S)-N-benzyl-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide

(2S)-N-benzyl-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide (PubChem CID 155564785) has the molecular formula C89H112Cl2F3N17O15 and a molecular weight of 1787.88 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide
PubChem CID155564785
Molecular FormulaC89H112Cl2F3N17O15
Molecular Weight1787.88 g/mol
Exact Mass1785.79
IUPAC Name(2S)-N-benzyl-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide
SMILESCC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCn4cc(CCC(=O)NCC[C@H](NC(=O)[C@H](Cc5ccc(F)c(F)c5)NC(=O)Nc5ccc6c(CN7CCCC7)nn(Cc7c(Cl)cccc7Cl)c6c5)C(=O)NCc5ccccc5)nn4)CC3(C)C)nc12
InChIInChI=1S/C89H112Cl2F3N17O15/c1-61(2)69-54-76(64-16-18-65(92)19-17-64)103-111-59-79(99-84(69)111)87(117)109-33-32-107(60-89(109,3)4)83(114)26-25-82(113)96-29-35-119-37-39-121-41-43-123-45-47-125-49-50-126-48-46-124-44-42-122-40-38-120-36-34-108-56-67(102-105-108)21-24-81(112)95-28-27-75(85(115)97-55-62-11-6-5-7-12-62)100-86(116)77(52-63-15-23-73(93)74(94)51-63)101-88(118)98-66-20-22-68-78(58-106-30-8-9-31-106)104-110(80(68)53-66)57-70-71(90)13-10-14-72(70)91/h5-7,10-20,22-23,51,53-54,56,59,61,75,77H,8-9,21,24-50,52,55,57-58,60H2,1-4H3,(H,95,112)(H,96,113)(H,97,115)(H,100,116)(H2,98,101,118)/t75-,77-/m0/s1
InChIKeyMZZHAFWMIZGYBK-RMOZULIXSA-N
XLogP9.29
TPSA353.95 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds52
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001787.88
LogP ≤ 59.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (2S)-N-benzyl-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide?
The IUPAC name of (2S)-N-benzyl-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide (CID 155564785) is (2S)-N-benzyl-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide.
What is the SMILES notation for (2S)-N-benzyl-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide?
The canonical SMILES for (2S)-N-benzyl-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide is CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCn4cc(CCC(=O)NCC[C@H](NC(=O)[C@H](Cc5ccc(F)c(F)c5)NC(=O)Nc5ccc6c(CN7CCCC7)nn(Cc7c(Cl)cccc7Cl)c6c5)C(=O)NCc5ccccc5)nn4)CC3(C)C)nc12.
What is the InChIKey of (2S)-N-benzyl-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide?
The InChIKey is MZZHAFWMIZGYBK-RMOZULIXSA-N. The full InChI is InChI=1S/C89H112Cl2F3N17O15/c1-61(2)69-54-76(64-16-18-65(92)19-17-64)103-111-59-79(99-84(69)111)87(117)109-33-32-107(60-89(109,3)4)83(114)26-25-82(113)96-29-35-119-37-39-121-41-43-123-45-47-125-49-50-126-48-46-124-44-42-122-40-38-120-36-34-108-56-67(102-105-108)21-24-81(112)95-28-27-75(85(115)97-55-62-11-6-5-7-12-62)100-86(116)77(52-63-15-23-73(93)74(94)51-63)101-88(118)98-66-20-22-68-78(58-106-30-8-9-31-106)104-110(80(68)53-66)57-70-71(90)13-10-14-72(70)91/h5-7,10-20,22-23,51,53-54,56,59,61,75,77H,8-9,21,24-50,52,55,57-58,60H2,1-4H3,(H,95,112)(H,96,113)(H,97,115)(H,100,116)(H2,98,101,118)/t75-,77-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide?
(2S)-N-benzyl-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide has a molecular weight of 1787.88 g/mol, XLogP of 9.29, 52 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide is sourced from PubChem (CID 155564785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).