N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[[(3S)-4-(benzylamino)-3-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[6,8-bis(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxamide

C96H115Cl2F4N17O15 — CID 155542258

About N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[[(3S)-4-(benzylamino)-3-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[6,8-bis(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxamide

N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[[(3S)-4-(benzylamino)-3-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[6,8-bis(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxamide (PubChem CID 155542258) has the molecular formula C96H115Cl2F4N17O15 and a molecular weight of 1893.98 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[[(3S)-4-(benzylamino)-3-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[6,8-bis(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[[(3S)-4-(benzylamino)-3-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[6,8-bis(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxamide
• PubChem CID: 155542258
• Molecular Formula: C96H115Cl2F4N17O15
• Molecular Weight: 1893.98 g/mol
• Exact Mass: 1891.81
• IUPAC Name: N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[[(3S)-4-(benzylamino)-3-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[6,8-bis(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxamide
• SMILES: CC1(C)CN(C(=O)C2CCC(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCn3cc(CCC(=O)NCC[C@H](NC(=O)[C@H](Cc4ccc(F)c(F)c4)NC(=O)Nc4ccc5c(CN6CCCC6)nn(Cc6c(Cl)cccc6Cl)c5c4)C(=O)NCc4ccccc4)nn3)CC2)CCN1C(=O)c1cn2nc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2n1
• InChI: InChI=1S/C96H115Cl2F4N17O15/c1-96(2)64-115(36-37-117(96)94(125)86-63-119-89(107-86)76(67-18-22-71(99)23-19-67)58-83(111-119)68-20-24-72(100)25-21-68)93(124)70-16-14-69(15-17-70)90(121)104-33-39-127-41-43-129-45-47-131-49-51-133-53-54-134-52-50-132-48-46-130-44-42-128-40-38-116-60-74(110-113-116)27-30-88(120)103-32-31-82(91(122)105-59-65-9-4-3-5-10-65)108-92(123)84(56-66-13-29-80(101)81(102)55-66)109-95(126)106-73-26-28-75-85(62-114-34-6-7-35-114)112-118(87(75)57-73)61-77-78(97)11-8-12-79(77)98/h3-5,8-13,18-26,28-29,55,57-58,60,63,69-70,82,84H,6-7,14-17,27,30-54,56,59,61-62,64H2,1-2H3,(H,103,120)(H,104,121)(H,105,122)(H,108,123)(H2,106,109,126)/t69?,70?,82-,84-/m0/s1
• InChIKey: KNIVEFCFXCGPTI-YQJBCBEUSA-N
• XLogP: 11.00
• TPSA: 353.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 51
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1893.98
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[[(3S)-4-(benzylamino)-3-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[6,8-bis(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxamide?

The IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[[(3S)-4-(benzylamino)-3-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[6,8-bis(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxamide (CID 155542258) is N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[[(3S)-4-(benzylamino)-3-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[6,8-bis(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[[(3S)-4-(benzylamino)-3-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[6,8-bis(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxamide?

The canonical SMILES for N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[[(3S)-4-(benzylamino)-3-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[6,8-bis(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxamide is CC1(C)CN(C(=O)C2CCC(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCn3cc(CCC(=O)NCC[C@H](NC(=O)[C@H](Cc4ccc(F)c(F)c4)NC(=O)Nc4ccc5c(CN6CCCC6)nn(Cc6c(Cl)cccc6Cl)c5c4)C(=O)NCc4ccccc4)nn3)CC2)CCN1C(=O)c1cn2nc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2n1.

What is the InChIKey of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[[(3S)-4-(benzylamino)-3-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[6,8-bis(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxamide?

The InChIKey is KNIVEFCFXCGPTI-YQJBCBEUSA-N. The full InChI is InChI=1S/C96H115Cl2F4N17O15/c1-96(2)64-115(36-37-117(96)94(125)86-63-119-89(107-86)76(67-18-22-71(99)23-19-67)58-83(111-119)68-20-24-72(100)25-21-68)93(124)70-16-14-69(15-17-70)90(121)104-33-39-127-41-43-129-45-47-131-49-51-133-53-54-134-52-50-132-48-46-130-44-42-128-40-38-116-60-74(110-113-116)27-30-88(120)103-32-31-82(91(122)105-59-65-9-4-3-5-10-65)108-92(123)84(56-66-13-29-80(101)81(102)55-66)109-95(126)106-73-26-28-75-85(62-114-34-6-7-35-114)112-118(87(75)57-73)61-77-78(97)11-8-12-79(77)98/h3-5,8-13,18-26,28-29,55,57-58,60,63,69-70,82,84H,6-7,14-17,27,30-54,56,59,61-62,64H2,1-2H3,(H,103,120)(H,104,121)(H,105,122)(H,108,123)(H2,106,109,126)/t69?,70?,82-,84-/m0/s1.

What are the key properties of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[[(3S)-4-(benzylamino)-3-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[6,8-bis(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxamide?

N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[[(3S)-4-(benzylamino)-3-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[6,8-bis(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 1893.98 g/mol, XLogP of 11.00, 51 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[[(3S)-4-(benzylamino)-3-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[6,8-bis(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 155542258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).