[2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C68H56Cl2F4N8O11 — CID 170323026

IUPAC[2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc5c(c4)CN(C(=O)OC)C5)n3)cc2Cl)nc2c(F)cc(C(=O)OC(=O)c3cc(F)c4nc(Cc5cc(F)c(-c6cccc(OCc7ccc8c(c7)CN(C(=O)OC)C8)n6)cc5Cl)n(CCOC)c4c3)cc21
InChIInChI=1S/C68H56Cl2F4N8O11/c1-87-17-15-81-57-25-43(23-53(73)63(57)77-59(81)27-41-21-51(71)47(29-49(41)69)55-7-5-9-61(75-55)91-35-37-11-13-39-31-79(67(85)89-3)33-45(39)19-37)65(83)93-66(84)44-24-54(74)64-58(26-44)82(16-18-88-2)60(78-64)28-42-22-52(72)48(30-50(42)70)56-8-6-10-62(76-56)92-36-38-12-14-40-32-80(68(86)90-4)34-46(40)20-38/h5-14,19-26,29-30H,15-18,27-28,31-36H2,1-4H3
InChIKeyOHLVELZJCFOEGG-UHFFFAOYSA-N
MW1308.14 g/mol
LogP13.17
Rot. Bonds20

About [2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate

[2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 170323026) has the molecular formula C68H56Cl2F4N8O11 and a molecular weight of 1308.14 g/mol. Its IUPAC name is [2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate
PubChem CID170323026
Molecular FormulaC68H56Cl2F4N8O11
Molecular Weight1308.14 g/mol
Exact Mass1306.34
IUPAC Name[2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc5c(c4)CN(C(=O)OC)C5)n3)cc2Cl)nc2c(F)cc(C(=O)OC(=O)c3cc(F)c4nc(Cc5cc(F)c(-c6cccc(OCc7ccc8c(c7)CN(C(=O)OC)C8)n6)cc5Cl)n(CCOC)c4c3)cc21
InChIInChI=1S/C68H56Cl2F4N8O11/c1-87-17-15-81-57-25-43(23-53(73)63(57)77-59(81)27-41-21-51(71)47(29-49(41)69)55-7-5-9-61(75-55)91-35-37-11-13-39-31-79(67(85)89-3)33-45(39)19-37)65(83)93-66(84)44-24-54(74)64-58(26-44)82(16-18-88-2)60(78-64)28-42-22-52(72)48(30-50(42)70)56-8-6-10-62(76-56)92-36-38-12-14-40-32-80(68(86)90-4)34-46(40)20-38/h5-14,19-26,29-30H,15-18,27-28,31-36H2,1-4H3
InChIKeyOHLVELZJCFOEGG-UHFFFAOYSA-N
XLogP13.17
TPSA200.79 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001308.14
LogP ≤ 513.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The IUPAC name of [2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 170323026) is [2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for [2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The canonical SMILES for [2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc5c(c4)CN(C(=O)OC)C5)n3)cc2Cl)nc2c(F)cc(C(=O)OC(=O)c3cc(F)c4nc(Cc5cc(F)c(-c6cccc(OCc7ccc8c(c7)CN(C(=O)OC)C8)n6)cc5Cl)n(CCOC)c4c3)cc21.
What is the InChIKey of [2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The InChIKey is OHLVELZJCFOEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H56Cl2F4N8O11/c1-87-17-15-81-57-25-43(23-53(73)63(57)77-59(81)27-41-21-51(71)47(29-49(41)69)55-7-5-9-61(75-55)91-35-37-11-13-39-31-79(67(85)89-3)33-45(39)19-37)65(83)93-66(84)44-24-54(74)64-58(26-44)82(16-18-88-2)60(78-64)28-42-22-52(72)48(30-50(42)70)56-8-6-10-62(76-56)92-36-38-12-14-40-32-80(68(86)90-4)34-46(40)20-38/h5-14,19-26,29-30H,15-18,27-28,31-36H2,1-4H3.
What are the key properties of [2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
[2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 1308.14 g/mol, XLogP of 13.17, 20 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2-chloro-5-fluoro-4-[6-[(2-methoxycarbonyl-1,3-dihydroisoindol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 170323026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).