bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(3,3-difluoro-1-methylpiperidin-4-yl)acetamide);bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(1-fluorocyclohexyl)acetamide)

C88H104F6N22O4 — CID 157235346

IUPACbis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(3,3-difluoro-1-methylpiperidin-4-yl)acetamide);bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(1-fluorocyclohexyl)acetamide)
SMILESC[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)CC1(F)CCCCC1.C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)CC1(F)CCCCC1.C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)CC1CCN(C)CC1(F)F.C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)CC1CCN(C)CC1(F)F
InChIInChI=1S/2C22H26F2N6O.2C22H26FN5O/c2*1-14-11-30(18-4-3-15(10-25)20-21(18)27-7-6-26-20)12-17(14)28-19(31)9-16-5-8-29(2)13-22(16,23)24;2*1-15-13-28(18-6-5-16(12-24)20-21(18)26-10-9-25-20)14-17(15)27-19(29)11-22(23)7-3-2-4-8-22/h2*3-4,6-7,14,16-17H,5,8-9,11-13H2,1-2H3,(H,28,31);2*5-6,9-10,15,17H,2-4,7-8,11,13-14H2,1H3,(H,27,29)/t2*14-,16?,17+;2*15-,17+/m1111/s1
InChIKeyAUOMDSIERPXYCC-OMJJTZAXSA-N
MW1647.94 g/mol
LogP11.85
Rot. Bonds16

About bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(3,3-difluoro-1-methylpiperidin-4-yl)acetamide);bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(1-fluorocyclohexyl)acetamide)

bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(3,3-difluoro-1-methylpiperidin-4-yl)acetamide);bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(1-fluorocyclohexyl)acetamide) (PubChem CID 157235346) has the molecular formula C88H104F6N22O4 and a molecular weight of 1647.94 g/mol. Its IUPAC name is bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(3,3-difluoro-1-methylpiperidin-4-yl)acetamide);bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(1-fluorocyclohexyl)acetamide).

Molecular Properties

Compound Namebis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(3,3-difluoro-1-methylpiperidin-4-yl)acetamide);bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(1-fluorocyclohexyl)acetamide)
PubChem CID157235346
Molecular FormulaC88H104F6N22O4
Molecular Weight1647.94 g/mol
Exact Mass1646.85
IUPAC Namebis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(3,3-difluoro-1-methylpiperidin-4-yl)acetamide);bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(1-fluorocyclohexyl)acetamide)
SMILESC[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)CC1(F)CCCCC1.C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)CC1(F)CCCCC1.C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)CC1CCN(C)CC1(F)F.C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)CC1CCN(C)CC1(F)F
InChIInChI=1S/2C22H26F2N6O.2C22H26FN5O/c2*1-14-11-30(18-4-3-15(10-25)20-21(18)27-7-6-26-20)12-17(14)28-19(31)9-16-5-8-29(2)13-22(16,23)24;2*1-15-13-28(18-6-5-16(12-24)20-21(18)26-10-9-25-20)14-17(15)27-19(29)11-22(23)7-3-2-4-8-22/h2*3-4,6-7,14,16-17H,5,8-9,11-13H2,1-2H3,(H,28,31);2*5-6,9-10,15,17H,2-4,7-8,11,13-14H2,1H3,(H,27,29)/t2*14-,16?,17+;2*15-,17+/m1111/s1
InChIKeyAUOMDSIERPXYCC-OMJJTZAXSA-N
XLogP11.85
TPSA334.12 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001647.94
LogP ≤ 511.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(3,3-difluoro-1-methylpiperidin-4-yl)acetamide);bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(1-fluorocyclohexyl)acetamide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(3,3-difluoro-1-methylpiperidin-4-yl)acetamide);bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(1-fluorocyclohexyl)acetamide)?
The IUPAC name of bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(3,3-difluoro-1-methylpiperidin-4-yl)acetamide);bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(1-fluorocyclohexyl)acetamide) (CID 157235346) is bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(3,3-difluoro-1-methylpiperidin-4-yl)acetamide);bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(1-fluorocyclohexyl)acetamide).
What is the SMILES notation for bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(3,3-difluoro-1-methylpiperidin-4-yl)acetamide);bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(1-fluorocyclohexyl)acetamide)?
The canonical SMILES for bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(3,3-difluoro-1-methylpiperidin-4-yl)acetamide);bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(1-fluorocyclohexyl)acetamide) is C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)CC1(F)CCCCC1.C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)CC1(F)CCCCC1.C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)CC1CCN(C)CC1(F)F.C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)CC1CCN(C)CC1(F)F.
What is the InChIKey of bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(3,3-difluoro-1-methylpiperidin-4-yl)acetamide);bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(1-fluorocyclohexyl)acetamide)?
The InChIKey is AUOMDSIERPXYCC-OMJJTZAXSA-N. The full InChI is InChI=1S/2C22H26F2N6O.2C22H26FN5O/c2*1-14-11-30(18-4-3-15(10-25)20-21(18)27-7-6-26-20)12-17(14)28-19(31)9-16-5-8-29(2)13-22(16,23)24;2*1-15-13-28(18-6-5-16(12-24)20-21(18)26-10-9-25-20)14-17(15)27-19(29)11-22(23)7-3-2-4-8-22/h2*3-4,6-7,14,16-17H,5,8-9,11-13H2,1-2H3,(H,28,31);2*5-6,9-10,15,17H,2-4,7-8,11,13-14H2,1H3,(H,27,29)/t2*14-,16?,17+;2*15-,17+/m1111/s1.
What are the key properties of bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(3,3-difluoro-1-methylpiperidin-4-yl)acetamide);bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(1-fluorocyclohexyl)acetamide)?
bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(3,3-difluoro-1-methylpiperidin-4-yl)acetamide);bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(1-fluorocyclohexyl)acetamide) has a molecular weight of 1647.94 g/mol, XLogP of 11.85, 16 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(3,3-difluoro-1-methylpiperidin-4-yl)acetamide);bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(1-fluorocyclohexyl)acetamide) is sourced from PubChem (CID 157235346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).