methyl (2S)-1-[[2-[3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]-2-methylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate

C42H42F2N6O4 — CID 171925512

IUPACmethyl (2S)-1-[[2-[3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]-2-methylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1cc2nc(-c3cccc(C4=C(C)C(=c5nc6c([nH]5)=C(C#N)C=C(CN5CCCC5)C6)CC=C4)c3C)oc2cc1OC(F)F
InChIInChI=1S/C42H42F2N6O4/c1-24-29(9-6-11-31(24)39-46-34-18-26(22-49-14-4-5-15-49)17-27(21-45)38(34)48-39)30-10-7-12-32(25(30)2)40-47-33-19-28(36(54-42(43)44)20-37(33)53-40)23-50-16-8-13-35(50)41(51)52-3/h6-7,9-10,12,17,19-20,35,42,48H,4-5,8,11,13-16,18,22-23H2,1-3H3/t35-/m0/s1
InChIKeyTWQZYAOBBLSPAL-DHUJRADRSA-N
MW732.83 g/mol
LogP6.10
Rot. Bonds9

About methyl (2S)-1-[[2-[3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]-2-methylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[[2-[3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]-2-methylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 171925512) has the molecular formula C42H42F2N6O4 and a molecular weight of 732.83 g/mol. Its IUPAC name is methyl (2S)-1-[[2-[3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]-2-methylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[[2-[3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]-2-methylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate
PubChem CID171925512
Molecular FormulaC42H42F2N6O4
Molecular Weight732.83 g/mol
Exact Mass732.32
IUPAC Namemethyl (2S)-1-[[2-[3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]-2-methylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1cc2nc(-c3cccc(C4=C(C)C(=c5nc6c([nH]5)=C(C#N)C=C(CN5CCCC5)C6)CC=C4)c3C)oc2cc1OC(F)F
InChIInChI=1S/C42H42F2N6O4/c1-24-29(9-6-11-31(24)39-46-34-18-26(22-49-14-4-5-15-49)17-27(21-45)38(34)48-39)30-10-7-12-32(25(30)2)40-47-33-19-28(36(54-42(43)44)20-37(33)53-40)23-50-16-8-13-35(50)41(51)52-3/h6-7,9-10,12,17,19-20,35,42,48H,4-5,8,11,13-16,18,22-23H2,1-3H3/t35-/m0/s1
InChIKeyTWQZYAOBBLSPAL-DHUJRADRSA-N
XLogP6.10
TPSA120.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.83
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-1-[[2-[3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]-2-methylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylcyclohexa-2,4-dien-1-ylidene]-6-(pyrrolidin-1-ylmethyl)-3,7-dihydrobenzimidazole-4-carbonitrile
CID 162617351
CID 164717130
CID 164717130
methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate
CID 155038533
methyl (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[4-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate
CID 175360652
methyl 1-[[6-(difluoromethoxy)-2-[3-[3-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate
CID 164717084
CID 165005912
CID 165005912
methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate
CID 155038125
(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(pyrrolidin-1-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(pyrrolidin-1-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate
CID 164957603
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[(3-methoxyazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 155038318
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 156788247
(2S)-1-[[2-[3-[3-[7-cyano-5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 155038446
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[3-fluoro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 157021435

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[2-[3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]-2-methylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[[2-[3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]-2-methylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate (CID 171925512) is methyl (2S)-1-[[2-[3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]-2-methylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[[2-[3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]-2-methylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[[2-[3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]-2-methylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1Cc1cc2nc(-c3cccc(C4=C(C)C(=c5nc6c([nH]5)=C(C#N)C=C(CN5CCCC5)C6)CC=C4)c3C)oc2cc1OC(F)F.
What is the InChIKey of methyl (2S)-1-[[2-[3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]-2-methylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is TWQZYAOBBLSPAL-DHUJRADRSA-N. The full InChI is InChI=1S/C42H42F2N6O4/c1-24-29(9-6-11-31(24)39-46-34-18-26(22-49-14-4-5-15-49)17-27(21-45)38(34)48-39)30-10-7-12-32(25(30)2)40-47-33-19-28(36(54-42(43)44)20-37(33)53-40)23-50-16-8-13-35(50)41(51)52-3/h6-7,9-10,12,17,19-20,35,42,48H,4-5,8,11,13-16,18,22-23H2,1-3H3/t35-/m0/s1.
What are the key properties of methyl (2S)-1-[[2-[3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]-2-methylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[[2-[3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]-2-methylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 732.83 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[[2-[3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]-2-methylcyclohexa-1,5-dien-1-yl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 171925512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).