5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[3-[2-[2-[2-[2-[[5-[3-[4-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]ethyl]benzoic acid

C58H60ClF4N11O7 — CID 171639301

IUPAC5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[3-[2-[2-[2-[2-[[5-[3-[4-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]ethyl]benzoic acid
SMILESCn1ccc2cc(-c3cc4nc(Oc5ccc(CCC6=CN(CCOCCOCCOCCOc7cncc(NCC#Cc8cc9c(N[C@H]%10CCNC[C@H]%10F)cccc9n8CC(F)(F)F)c7)NN6)c(C(=O)O)c5)[nH]c4cc3Cl)ccc21
InChIInChI=1S/C58H60ClF4N11O7/c1-72-17-14-39-26-38(9-12-54(39)72)45-30-52-53(31-48(45)59)69-57(68-52)81-43-11-8-37(46(29-43)56(75)76)7-10-40-35-73(71-70-40)18-19-77-20-21-78-22-23-79-24-25-80-44-27-41(32-65-33-44)66-15-3-4-42-28-47-50(67-51-13-16-64-34-49(51)60)5-2-6-55(47)74(42)36-58(61,62)63/h2,5-6,8-9,11-12,14,17,26-33,35,49,51,64,66-67,70-71H,7,10,13,15-16,18-25,34,36H2,1H3,(H,68,69)(H,75,76)/t49-,51+/m1/s1
InChIKeyUFSFPGGUPNEIFL-OFMGFIAVSA-N
MW1134.63 g/mol
LogP9.58
Rot. Bonds25

About 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[3-[2-[2-[2-[2-[[5-[3-[4-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]ethyl]benzoic acid

5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[3-[2-[2-[2-[2-[[5-[3-[4-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]ethyl]benzoic acid (PubChem CID 171639301) has the molecular formula C58H60ClF4N11O7 and a molecular weight of 1134.63 g/mol. Its IUPAC name is 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[3-[2-[2-[2-[2-[[5-[3-[4-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[3-[2-[2-[2-[2-[[5-[3-[4-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]ethyl]benzoic acid
PubChem CID171639301
Molecular FormulaC58H60ClF4N11O7
Molecular Weight1134.63 g/mol
Exact Mass1133.43
IUPAC Name5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[3-[2-[2-[2-[2-[[5-[3-[4-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]ethyl]benzoic acid
SMILESCn1ccc2cc(-c3cc4nc(Oc5ccc(CCC6=CN(CCOCCOCCOCCOc7cncc(NCC#Cc8cc9c(N[C@H]%10CCNC[C@H]%10F)cccc9n8CC(F)(F)F)c7)NN6)c(C(=O)O)c5)[nH]c4cc3Cl)ccc21
InChIInChI=1S/C58H60ClF4N11O7/c1-72-17-14-39-26-38(9-12-54(39)72)45-30-52-53(31-48(45)59)69-57(68-52)81-43-11-8-37(46(29-43)56(75)76)7-10-40-35-73(71-70-40)18-19-77-20-21-78-22-23-79-24-25-80-44-27-41(32-65-33-44)66-15-3-4-42-28-47-50(67-51-13-16-64-34-49(51)60)5-2-6-55(47)74(42)36-58(61,62)63/h2,5-6,8-9,11-12,14,17,26-33,35,49,51,64,66-67,70-71H,7,10,13,15-16,18-25,34,36H2,1H3,(H,68,69)(H,75,76)/t49-,51+/m1/s1
InChIKeyUFSFPGGUPNEIFL-OFMGFIAVSA-N
XLogP9.58
TPSA198.27 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001134.63
LogP ≤ 59.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[3-[2-[2-[2-[2-[[5-[3-[4-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]ethyl]benzoic acid with MolForge

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Related Compounds

5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-5-ium-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate
CID 68659483
5-[[6-chloro-5-[1-[2-[2-[2-[2-[2-[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 171638075
5-[[5-[1-[2-[2-[2-[2-[2-[4-[[2-(3-anilinoprop-1-ynyl)-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 171638218
5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[4-[[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid
CID 171638368
5-[[6-chloro-5-[1-[2-[2-[2-[2-[2-[[1-methyl-5-[[2-[3-(3-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-3-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 171638391
5-[[5-[(Z)-6-amino-7-[amino-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]hept-6-enoxy]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;ethane
CID 171638697
2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[3-(1-benzofuran-5-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid
CID 171638849
5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[5-[(4-methylsulfinylanilino)methyl]-1H-pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid
CID 171639010
5-[[6-chloro-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid
CID 171932845
5-[[5-[(Z)-6-amino-7-[amino-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]hept-6-enoxy]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 171638698
5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[[4-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid
CID 171638194
5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide
CID 172579909

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[3-[2-[2-[2-[2-[[5-[3-[4-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]ethyl]benzoic acid?
The IUPAC name of 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[3-[2-[2-[2-[2-[[5-[3-[4-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]ethyl]benzoic acid (CID 171639301) is 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[3-[2-[2-[2-[2-[[5-[3-[4-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]ethyl]benzoic acid.
What is the SMILES notation for 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[3-[2-[2-[2-[2-[[5-[3-[4-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]ethyl]benzoic acid?
The canonical SMILES for 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[3-[2-[2-[2-[2-[[5-[3-[4-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]ethyl]benzoic acid is Cn1ccc2cc(-c3cc4nc(Oc5ccc(CCC6=CN(CCOCCOCCOCCOc7cncc(NCC#Cc8cc9c(N[C@H]%10CCNC[C@H]%10F)cccc9n8CC(F)(F)F)c7)NN6)c(C(=O)O)c5)[nH]c4cc3Cl)ccc21.
What is the InChIKey of 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[3-[2-[2-[2-[2-[[5-[3-[4-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]ethyl]benzoic acid?
The InChIKey is UFSFPGGUPNEIFL-OFMGFIAVSA-N. The full InChI is InChI=1S/C58H60ClF4N11O7/c1-72-17-14-39-26-38(9-12-54(39)72)45-30-52-53(31-48(45)59)69-57(68-52)81-43-11-8-37(46(29-43)56(75)76)7-10-40-35-73(71-70-40)18-19-77-20-21-78-22-23-79-24-25-80-44-27-41(32-65-33-44)66-15-3-4-42-28-47-50(67-51-13-16-64-34-49(51)60)5-2-6-55(47)74(42)36-58(61,62)63/h2,5-6,8-9,11-12,14,17,26-33,35,49,51,64,66-67,70-71H,7,10,13,15-16,18-25,34,36H2,1H3,(H,68,69)(H,75,76)/t49-,51+/m1/s1.
What are the key properties of 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[3-[2-[2-[2-[2-[[5-[3-[4-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]ethyl]benzoic acid?
5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[3-[2-[2-[2-[2-[[5-[3-[4-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]ethyl]benzoic acid has a molecular weight of 1134.63 g/mol, XLogP of 9.58, 25 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[3-[2-[2-[2-[2-[[5-[3-[4-[[(3R,4S)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]ethyl]benzoic acid is sourced from PubChem (CID 171639301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).