N-[2-[2-[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]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

C100H123Cl2F4N17O17 — CID 155543815

IUPACN-[2-[2-[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]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
SMILESCC1(C)CN(C(=O)C2CCC(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn3cc(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
InChIInChI=1S/C100H123Cl2F4N17O17/c1-100(2)68-119(36-37-121(100)98(129)90-67-123-93(111-90)80(71-18-22-75(103)23-19-71)62-87(115-123)72-20-24-76(104)25-21-72)97(128)74-16-14-73(15-17-74)94(125)108-33-39-131-41-43-133-45-47-135-49-51-137-53-55-139-57-58-140-56-54-138-52-50-136-48-46-134-44-42-132-40-38-120-64-78(114-117-120)27-30-92(124)107-32-31-86(95(126)109-63-69-9-4-3-5-10-69)112-96(127)88(60-70-13-29-84(105)85(106)59-70)113-99(130)110-77-26-28-79-89(66-118-34-6-7-35-118)116-122(91(79)61-77)65-81-82(101)11-8-12-83(81)102/h3-5,8-13,18-26,28-29,59,61-62,64,67,73-74,86,88H,6-7,14-17,27,30-58,60,63,65-66,68H2,1-2H3,(H,107,124)(H,108,125)(H,109,126)(H,112,127)(H2,110,113,130)/t73?,74?,86-,88-/m0/s1
InChIKeySFHYRFUXMCJUNS-JWCPTSAASA-N
MW1982.08 g/mol
LogP11.04
Rot. Bonds57

About N-[2-[2-[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]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-[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]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 155543815) has the molecular formula C100H123Cl2F4N17O17 and a molecular weight of 1982.08 g/mol. Its IUPAC name is N-[2-[2-[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]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 NameN-[2-[2-[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]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 CID155543815
Molecular FormulaC100H123Cl2F4N17O17
Molecular Weight1982.08 g/mol
Exact Mass1979.86
IUPAC NameN-[2-[2-[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]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
SMILESCC1(C)CN(C(=O)C2CCC(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn3cc(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
InChIInChI=1S/C100H123Cl2F4N17O17/c1-100(2)68-119(36-37-121(100)98(129)90-67-123-93(111-90)80(71-18-22-75(103)23-19-71)62-87(115-123)72-20-24-76(104)25-21-72)97(128)74-16-14-73(15-17-74)94(125)108-33-39-131-41-43-133-45-47-135-49-51-137-53-55-139-57-58-140-56-54-138-52-50-136-48-46-134-44-42-132-40-38-120-64-78(114-117-120)27-30-92(124)107-32-31-86(95(126)109-63-69-9-4-3-5-10-69)112-96(127)88(60-70-13-29-84(105)85(106)59-70)113-99(130)110-77-26-28-79-89(66-118-34-6-7-35-118)116-122(91(79)61-77)65-81-82(101)11-8-12-83(81)102/h3-5,8-13,18-26,28-29,59,61-62,64,67,73-74,86,88H,6-7,14-17,27,30-58,60,63,65-66,68H2,1-2H3,(H,107,124)(H,108,125)(H,109,126)(H,112,127)(H2,110,113,130)/t73?,74?,86-,88-/m0/s1
InChIKeySFHYRFUXMCJUNS-JWCPTSAASA-N
XLogP11.04
TPSA372.41 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds57
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001982.08
LogP ≤ 511.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze N-[2-[2-[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]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[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]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-[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]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 155543815) is N-[2-[2-[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]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-[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]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-[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]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)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn3cc(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-[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]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 SFHYRFUXMCJUNS-JWCPTSAASA-N. The full InChI is InChI=1S/C100H123Cl2F4N17O17/c1-100(2)68-119(36-37-121(100)98(129)90-67-123-93(111-90)80(71-18-22-75(103)23-19-71)62-87(115-123)72-20-24-76(104)25-21-72)97(128)74-16-14-73(15-17-74)94(125)108-33-39-131-41-43-133-45-47-135-49-51-137-53-55-139-57-58-140-56-54-138-52-50-136-48-46-134-44-42-132-40-38-120-64-78(114-117-120)27-30-92(124)107-32-31-86(95(126)109-63-69-9-4-3-5-10-69)112-96(127)88(60-70-13-29-84(105)85(106)59-70)113-99(130)110-77-26-28-79-89(66-118-34-6-7-35-118)116-122(91(79)61-77)65-81-82(101)11-8-12-83(81)102/h3-5,8-13,18-26,28-29,59,61-62,64,67,73-74,86,88H,6-7,14-17,27,30-58,60,63,65-66,68H2,1-2H3,(H,107,124)(H,108,125)(H,109,126)(H,112,127)(H2,110,113,130)/t73?,74?,86-,88-/m0/s1.
What are the key properties of N-[2-[2-[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]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-[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]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 1982.08 g/mol, XLogP of 11.04, 57 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[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]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 155543815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).