3-[(3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-furo[2,3-c]pyrrol-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid

C68H52F6N10O8 — CID 170323062

IUPAC3-[(3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-furo[2,3-c]pyrrol-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4[C@@H]4CO[C@@H]5CNC[C@H]45)cc3F)n2)c(F)c1.N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4[C@@H]4CO[C@@H]5CNC[C@H]45)cc3F)n2)c(F)c1
InChIInChI=1S/2C34H26F3N5O4/c2*35-24-8-18(13-38)4-5-20(24)16-46-33-3-1-2-27(41-33)22-12-25(36)21(9-26(22)37)11-32-40-28-7-6-19(34(43)44)10-29(28)42(32)30-17-45-31-15-39-14-23(30)31/h2*1-10,12,23,30-31,39H,11,14-17H2,(H,43,44)/t2*23-,30-,31-/m11/s1
InChIKeyYRNSRGSIQPKHOO-UNYQUWIBSA-N
MW1251.21 g/mol
LogP10.83
Rot. Bonds16

About 3-[(3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-furo[2,3-c]pyrrol-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid

3-[(3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-furo[2,3-c]pyrrol-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 170323062) has the molecular formula C68H52F6N10O8 and a molecular weight of 1251.21 g/mol. Its IUPAC name is 3-[(3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-furo[2,3-c]pyrrol-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-furo[2,3-c]pyrrol-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid
PubChem CID170323062
Molecular FormulaC68H52F6N10O8
Molecular Weight1251.21 g/mol
Exact Mass1250.39
IUPAC Name3-[(3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-furo[2,3-c]pyrrol-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4[C@@H]4CO[C@@H]5CNC[C@H]45)cc3F)n2)c(F)c1.N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4[C@@H]4CO[C@@H]5CNC[C@H]45)cc3F)n2)c(F)c1
InChIInChI=1S/2C34H26F3N5O4/c2*35-24-8-18(13-38)4-5-20(24)16-46-33-3-1-2-27(41-33)22-12-25(36)21(9-26(22)37)11-32-40-28-7-6-19(34(43)44)10-29(28)42(32)30-17-45-31-15-39-14-23(30)31/h2*1-10,12,23,30-31,39H,11,14-17H2,(H,43,44)/t2*23-,30-,31-/m11/s1
InChIKeyYRNSRGSIQPKHOO-UNYQUWIBSA-N
XLogP10.83
TPSA244.58 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001251.21
LogP ≤ 510.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 3-[(3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-furo[2,3-c]pyrrol-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1R,4R,6S)-2-oxabicyclo[2.2.1]heptan-6-yl]benzimidazole-5-carboxylic acid
CID 166089332
3-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid
CID 166089771
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid
CID 166089851
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(fluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylic acid
CID 166089622
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid
CID 166089746
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1S,2R)-2-methoxycyclobutyl]benzimidazole-5-carboxylic acid
CID 170323185
3-[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid
CID 166089380
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(1,1-dihydroxythiolan-3-yl)benzimidazole-5-carboxylic acid
CID 170323127
3-(1-acetyl-4-methoxypyrrolidin-3-yl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid
CID 156731232
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155190764
[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4R)-4-(difluoromethyl)oxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4R)-4-(difluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylate
CID 170322830
[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(difluoromethyl)oxolan-3-yl]benzimidazole-5-carbonyl] 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(difluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylate
CID 170322976

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-furo[2,3-c]pyrrol-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 3-[(3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-furo[2,3-c]pyrrol-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid (CID 170323062) is 3-[(3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-furo[2,3-c]pyrrol-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[(3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-furo[2,3-c]pyrrol-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[(3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-furo[2,3-c]pyrrol-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4[C@@H]4CO[C@@H]5CNC[C@H]45)cc3F)n2)c(F)c1.N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4[C@@H]4CO[C@@H]5CNC[C@H]45)cc3F)n2)c(F)c1.
What is the InChIKey of 3-[(3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-furo[2,3-c]pyrrol-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is YRNSRGSIQPKHOO-UNYQUWIBSA-N. The full InChI is InChI=1S/2C34H26F3N5O4/c2*35-24-8-18(13-38)4-5-20(24)16-46-33-3-1-2-27(41-33)22-12-25(36)21(9-26(22)37)11-32-40-28-7-6-19(34(43)44)10-29(28)42(32)30-17-45-31-15-39-14-23(30)31/h2*1-10,12,23,30-31,39H,11,14-17H2,(H,43,44)/t2*23-,30-,31-/m11/s1.
What are the key properties of 3-[(3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-furo[2,3-c]pyrrol-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid?
3-[(3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-furo[2,3-c]pyrrol-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 1251.21 g/mol, XLogP of 10.83, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-furo[2,3-c]pyrrol-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170323062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).