3-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-1H-benzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid

C31H40F2N4O9 — CID 175820942

IUPAC3-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-1H-benzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCOCC1(CCn2c(=O)[nH]c3cc(F)c(F)cc32)CCN(C(C)(C)c2ccc(C)nc2)C1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C25H32F2N4O2.C6H8O7/c1-5-33-16-25(8-10-30(15-25)24(3,4)18-7-6-17(2)28-14-18)9-11-31-22-13-20(27)19(26)12-21(22)29-23(31)32;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-7,12-14H,5,8-11,15-16H2,1-4H3,(H,29,32);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyIGIDXTAQQWKONY-UHFFFAOYSA-N
MW650.68 g/mol
LogP3.12
Rot. Bonds13

About 3-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-1H-benzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid

3-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-1H-benzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 175820942) has the molecular formula C31H40F2N4O9 and a molecular weight of 650.68 g/mol. Its IUPAC name is 3-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-1H-benzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name3-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-1H-benzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID175820942
Molecular FormulaC31H40F2N4O9
Molecular Weight650.68 g/mol
Exact Mass650.28
IUPAC Name3-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-1H-benzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCOCC1(CCn2c(=O)[nH]c3cc(F)c(F)cc32)CCN(C(C)(C)c2ccc(C)nc2)C1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C25H32F2N4O2.C6H8O7/c1-5-33-16-25(8-10-30(15-25)24(3,4)18-7-6-17(2)28-14-18)9-11-31-22-13-20(27)19(26)12-21(22)29-23(31)32;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-7,12-14H,5,8-11,15-16H2,1-4H3,(H,29,32);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyIGIDXTAQQWKONY-UHFFFAOYSA-N
XLogP3.12
TPSA195.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.68
LogP ≤ 53.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-1H-benzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Related Compounds

1-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-3-(2-methylpropyl)benzimidazol-2-one
CID 162430367
1-[[(3R)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]-3-ethyl-5,6-difluorobenzimidazol-2-one
CID 175820961
1-[[(3R)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]imidazo[4,5-c]pyridine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175820994
5-[2-[3-(ethoxymethyl)-3-(2-phenylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
CID 135322558
1-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-3-ethyl-5,6-difluoro-4,5-dihydrobenzimidazol-2-one
CID 162430574
1-[2-[(3S)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-3-methylurea
CID 166506621
5-[2-[(3S)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-1H-pyridin-2-one
CID 166506556
2-[2-[(3S)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-4-methyl-1,3-thiazole
CID 166506707
7-[2-[(3R)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5-fluorothieno[3,4-b]pyrazine
CID 175820651
5-[2-[3-[2-(4-chlorothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
CID 162430520
N-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]propane-2-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175820559
5-[2-[3-(ethoxymethyl)-3-[2-(4-isocyanothiophen-3-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
CID 166571768

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-1H-benzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 3-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-1H-benzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 175820942) is 3-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-1H-benzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 3-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-1H-benzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 3-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-1H-benzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid is CCOCC1(CCn2c(=O)[nH]c3cc(F)c(F)cc32)CCN(C(C)(C)c2ccc(C)nc2)C1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 3-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-1H-benzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is IGIDXTAQQWKONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N4O2.C6H8O7/c1-5-33-16-25(8-10-30(15-25)24(3,4)18-7-6-17(2)28-14-18)9-11-31-22-13-20(27)19(26)12-21(22)29-23(31)32;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-7,12-14H,5,8-11,15-16H2,1-4H3,(H,29,32);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 3-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-1H-benzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
3-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-1H-benzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 650.68 g/mol, XLogP of 3.12, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-5,6-difluoro-1H-benzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 175820942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).