(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-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide

C93H120Cl2F3N17O17 — CID 155512671

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-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide
SMILESCC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn4cc(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/C93H120Cl2F3N17O17/c1-65(2)73-58-80(68-16-18-69(96)19-17-68)107-115-63-83(103-88(73)115)91(121)113-33-32-111(64-93(113,3)4)87(118)26-25-86(117)100-29-35-123-37-39-125-41-43-127-45-47-129-49-51-131-53-54-132-52-50-130-48-46-128-44-42-126-40-38-124-36-34-112-60-71(106-109-112)21-24-85(116)99-28-27-79(89(119)101-59-66-11-6-5-7-12-66)104-90(120)81(56-67-15-23-77(97)78(98)55-67)105-92(122)102-70-20-22-72-82(62-110-30-8-9-31-110)108-114(84(72)57-70)61-74-75(94)13-10-14-76(74)95/h5-7,10-20,22-23,55,57-58,60,63,65,79,81H,8-9,21,24-54,56,59,61-62,64H2,1-4H3,(H,99,116)(H,100,117)(H,101,119)(H,104,120)(H2,102,105,122)/t79-,81-/m0/s1
InChIKeyNMZGJKDZAUPQTR-UAAHGKPPSA-N
MW1875.98 g/mol
LogP9.33
Rot. Bonds58

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-[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]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-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide (PubChem CID 155512671) has the molecular formula C93H120Cl2F3N17O17 and a molecular weight of 1875.98 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-[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]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-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide
PubChem CID155512671
Molecular FormulaC93H120Cl2F3N17O17
Molecular Weight1875.98 g/mol
Exact Mass1873.84
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-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide
SMILESCC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn4cc(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/C93H120Cl2F3N17O17/c1-65(2)73-58-80(68-16-18-69(96)19-17-68)107-115-63-83(103-88(73)115)91(121)113-33-32-111(64-93(113,3)4)87(118)26-25-86(117)100-29-35-123-37-39-125-41-43-127-45-47-129-49-51-131-53-54-132-52-50-130-48-46-128-44-42-126-40-38-124-36-34-112-60-71(106-109-112)21-24-85(116)99-28-27-79(89(119)101-59-66-11-6-5-7-12-66)104-90(120)81(56-67-15-23-77(97)78(98)55-67)105-92(122)102-70-20-22-72-82(62-110-30-8-9-31-110)108-114(84(72)57-70)61-74-75(94)13-10-14-76(74)95/h5-7,10-20,22-23,55,57-58,60,63,65,79,81H,8-9,21,24-54,56,59,61-62,64H2,1-4H3,(H,99,116)(H,100,117)(H,101,119)(H,104,120)(H2,102,105,122)/t79-,81-/m0/s1
InChIKeyNMZGJKDZAUPQTR-UAAHGKPPSA-N
XLogP9.33
TPSA372.41 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds58
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001875.98
LogP ≤ 59.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

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-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide with MolForge

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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-[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]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-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide (CID 155512671) 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-[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]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-[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]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-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide is CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn4cc(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-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide?
The InChIKey is NMZGJKDZAUPQTR-UAAHGKPPSA-N. The full InChI is InChI=1S/C93H120Cl2F3N17O17/c1-65(2)73-58-80(68-16-18-69(96)19-17-68)107-115-63-83(103-88(73)115)91(121)113-33-32-111(64-93(113,3)4)87(118)26-25-86(117)100-29-35-123-37-39-125-41-43-127-45-47-129-49-51-131-53-54-132-52-50-130-48-46-128-44-42-126-40-38-124-36-34-112-60-71(106-109-112)21-24-85(116)99-28-27-79(89(119)101-59-66-11-6-5-7-12-66)104-90(120)81(56-67-15-23-77(97)78(98)55-67)105-92(122)102-70-20-22-72-82(62-110-30-8-9-31-110)108-114(84(72)57-70)61-74-75(94)13-10-14-76(74)95/h5-7,10-20,22-23,55,57-58,60,63,65,79,81H,8-9,21,24-54,56,59,61-62,64H2,1-4H3,(H,99,116)(H,100,117)(H,101,119)(H,104,120)(H2,102,105,122)/t79-,81-/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-[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]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-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide has a molecular weight of 1875.98 g/mol, XLogP of 9.33, 58 rotatable bonds, 6 hydrogen bond donors, and 26 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-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]butanamide is sourced from PubChem (CID 155512671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).