N-[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]ethyl]-4-[4-[6,8-bis(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxamide

C92H107Cl2F4N17O13 — CID 155514559

About N-[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]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-[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]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 155514559) has the molecular formula C92H107Cl2F4N17O13 and a molecular weight of 1805.87 g/mol. Its IUPAC name is N-[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]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-[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]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: 155514559
• Molecular Formula: C92H107Cl2F4N17O13
• Molecular Weight: 1805.87 g/mol
• Exact Mass: 1803.75
• IUPAC Name: N-[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]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)NCCOCCOCCOCCOCCOCCOCCn3cc(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/C92H107Cl2F4N17O13/c1-92(2)60-111(36-37-113(92)90(121)82-59-115-85(103-82)72(63-18-22-67(95)23-19-63)54-79(107-115)64-20-24-68(96)25-21-64)89(120)66-16-14-65(15-17-66)86(117)100-33-39-123-41-43-125-45-47-127-49-50-128-48-46-126-44-42-124-40-38-112-56-70(106-109-112)27-30-84(116)99-32-31-78(87(118)101-55-61-9-4-3-5-10-61)104-88(119)80(52-62-13-29-76(97)77(98)51-62)105-91(122)102-69-26-28-71-81(58-110-34-6-7-35-110)108-114(83(71)53-69)57-73-74(93)11-8-12-75(73)94/h3-5,8-13,18-26,28-29,51,53-54,56,59,65-66,78,80H,6-7,14-17,27,30-50,52,55,57-58,60H2,1-2H3,(H,99,116)(H,100,117)(H,101,118)(H,104,119)(H2,102,105,122)/t65?,66?,78-,80-/m0/s1
• InChIKey: DQURMQAIODVIEL-GJNYRWLOSA-N
• XLogP: 10.97
• TPSA: 335.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 45
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1805.87
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

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-[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]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-[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]ethyl]-4-[4-[6,8-bis(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxamide (CID 155514559) is N-[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]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-[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]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-[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]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)NCCOCCOCCOCCOCCOCCOCCn3cc(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-[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]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 DQURMQAIODVIEL-GJNYRWLOSA-N. The full InChI is InChI=1S/C92H107Cl2F4N17O13/c1-92(2)60-111(36-37-113(92)90(121)82-59-115-85(103-82)72(63-18-22-67(95)23-19-63)54-79(107-115)64-20-24-68(96)25-21-64)89(120)66-16-14-65(15-17-66)86(117)100-33-39-123-41-43-125-45-47-127-49-50-128-48-46-126-44-42-124-40-38-112-56-70(106-109-112)27-30-84(116)99-32-31-78(87(118)101-55-61-9-4-3-5-10-61)104-88(119)80(52-62-13-29-76(97)77(98)51-62)105-91(122)102-69-26-28-71-81(58-110-34-6-7-35-110)108-114(83(71)53-69)57-73-74(93)11-8-12-75(73)94/h3-5,8-13,18-26,28-29,51,53-54,56,59,65-66,78,80H,6-7,14-17,27,30-50,52,55,57-58,60H2,1-2H3,(H,99,116)(H,100,117)(H,101,118)(H,104,119)(H2,102,105,122)/t65?,66?,78-,80-/m0/s1.

What are the key properties of N-[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]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-[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]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 1805.87 g/mol, XLogP of 10.97, 45 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]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 155514559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).