methyl 2-[4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate;methyl 2-[4-[(3R)-1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate

C50H58F2N8O6 — CID 158553853

IUPACmethyl 2-[4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate;methyl 2-[4-[(3R)-1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate
SMILESCOC(=O)CC1CCC(OC2CCN(c3ccc(-c4nc5ccc(F)cc5[nH]4)cn3)C2)CC1.COC(=O)CC1CCC(O[C@@H]2CCN(c3ccc(-c4nc5ccc(F)cc5[nH]4)cn3)C2)CC1
InChIInChI=1S/2C25H29FN4O3/c2*1-32-24(31)12-16-2-6-19(7-3-16)33-20-10-11-30(15-20)23-9-4-17(14-27-23)25-28-21-8-5-18(26)13-22(21)29-25/h2*4-5,8-9,13-14,16,19-20H,2-3,6-7,10-12,15H2,1H3,(H,28,29)/t16?,19?,20-;/m1./s1
InChIKeyHQATZOFTSJHCTC-METBDHBCSA-N
MW905.06 g/mol
LogP8.96
Rot. Bonds12

About methyl 2-[4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate;methyl 2-[4-[(3R)-1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate

methyl 2-[4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate;methyl 2-[4-[(3R)-1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate (PubChem CID 158553853) has the molecular formula C50H58F2N8O6 and a molecular weight of 905.06 g/mol. Its IUPAC name is methyl 2-[4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate;methyl 2-[4-[(3R)-1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate;methyl 2-[4-[(3R)-1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate
PubChem CID158553853
Molecular FormulaC50H58F2N8O6
Molecular Weight905.06 g/mol
Exact Mass904.44
IUPAC Namemethyl 2-[4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate;methyl 2-[4-[(3R)-1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate
SMILESCOC(=O)CC1CCC(OC2CCN(c3ccc(-c4nc5ccc(F)cc5[nH]4)cn3)C2)CC1.COC(=O)CC1CCC(O[C@@H]2CCN(c3ccc(-c4nc5ccc(F)cc5[nH]4)cn3)C2)CC1
InChIInChI=1S/2C25H29FN4O3/c2*1-32-24(31)12-16-2-6-19(7-3-16)33-20-10-11-30(15-20)23-9-4-17(14-27-23)25-28-21-8-5-18(26)13-22(21)29-25/h2*4-5,8-9,13-14,16,19-20H,2-3,6-7,10-12,15H2,1H3,(H,28,29)/t16?,19?,20-;/m1./s1
InChIKeyHQATZOFTSJHCTC-METBDHBCSA-N
XLogP8.96
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.06
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl 2-[4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate;methyl 2-[4-[(3R)-1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate with MolForge

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Related Compounds

3-[(4-fluorophenyl)methyl]-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-2-one
CID 56602865
[trans-4-({1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)pyridin-2-yl]piperidin-4-yl}oxy)cyclohexyl]acetic acid
CID 71077940
trans-4-({1-[5-(5-fluoro-1H-benzimidazol-2-yl)pyridin-2-yl]piperidin-4-yl}oxy)cyclohexanecarboxylic acid
CID 71078482
2-[4-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]piperidin-4-yl]oxycyclohexyl]acetic acid
CID 71110347
2-[4-[1-[5-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
CID 71110422
2-[4-[1-[5-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]pyridin-2-yl]piperidin-4-yl]oxycyclohexyl]acetic acid
CID 71110423
2-[4-[1-[5-(1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
CID 71110518
2-[4-[1-[5-(4-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
CID 155528366
2-[4-[1-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
CID 155530653
(3R)-N-[4-[2-[(2R,5R)-5-(5,6-difluoro-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridyl]-3-(4-fluorophenyl)-3-phenyl-propanamide
CID 118163355
(3R)-N-[4-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-5-fluoro-3-pyridyl]-3-(4-fluorophenyl)-3-phenyl-propanamide
CID 118163372
(3S)-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluoro-phenyl]-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridyl)propanamide
CID 118163801

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate;methyl 2-[4-[(3R)-1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate;methyl 2-[4-[(3R)-1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate (CID 158553853) is methyl 2-[4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate;methyl 2-[4-[(3R)-1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate;methyl 2-[4-[(3R)-1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate;methyl 2-[4-[(3R)-1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate is COC(=O)CC1CCC(OC2CCN(c3ccc(-c4nc5ccc(F)cc5[nH]4)cn3)C2)CC1.COC(=O)CC1CCC(O[C@@H]2CCN(c3ccc(-c4nc5ccc(F)cc5[nH]4)cn3)C2)CC1.
What is the InChIKey of methyl 2-[4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate;methyl 2-[4-[(3R)-1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate?
The InChIKey is HQATZOFTSJHCTC-METBDHBCSA-N. The full InChI is InChI=1S/2C25H29FN4O3/c2*1-32-24(31)12-16-2-6-19(7-3-16)33-20-10-11-30(15-20)23-9-4-17(14-27-23)25-28-21-8-5-18(26)13-22(21)29-25/h2*4-5,8-9,13-14,16,19-20H,2-3,6-7,10-12,15H2,1H3,(H,28,29)/t16?,19?,20-;/m1./s1.
What are the key properties of methyl 2-[4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate;methyl 2-[4-[(3R)-1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate?
methyl 2-[4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate;methyl 2-[4-[(3R)-1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate has a molecular weight of 905.06 g/mol, XLogP of 8.96, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate;methyl 2-[4-[(3R)-1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxycyclohexyl]acetate is sourced from PubChem (CID 158553853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).