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

C22H26F2N6O — CID 137423882

IUPACN-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetamide
SMILESC[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)C[C@@H]1CCN(C)CC1(F)F
InChIInChI=1S/C22H26F2N6O/c1-14-11-30(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/h3-4,6-7,14,16-17H,5,8-9,11-13H2,1-2H3,(H,28,31)/t14-,16+,17+/m1/s1
InChIKeyHEXYOQTWWVYALK-PVAVHDDUSA-N
MW428.49 g/mol
LogP2.42
Rot. Bonds4

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

N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetamide (PubChem CID 137423882) has the molecular formula C22H26F2N6O and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetamide
PubChem CID137423882
Molecular FormulaC22H26F2N6O
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC NameN-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetamide
SMILESC[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)C[C@@H]1CCN(C)CC1(F)F
InChIInChI=1S/C22H26F2N6O/c1-14-11-30(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/h3-4,6-7,14,16-17H,5,8-9,11-13H2,1-2H3,(H,28,31)/t14-,16+,17+/m1/s1
InChIKeyHEXYOQTWWVYALK-PVAVHDDUSA-N
XLogP2.42
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetamide?
The IUPAC name of N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetamide (CID 137423882) is N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetamide.
What is the SMILES notation for N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetamide?
The canonical SMILES for N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetamide is C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)C[C@@H]1CCN(C)CC1(F)F.
What is the InChIKey of N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetamide?
The InChIKey is HEXYOQTWWVYALK-PVAVHDDUSA-N. The full InChI is InChI=1S/C22H26F2N6O/c1-14-11-30(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/h3-4,6-7,14,16-17H,5,8-9,11-13H2,1-2H3,(H,28,31)/t14-,16+,17+/m1/s1.
What are the key properties of N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetamide?
N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetamide has a molecular weight of 428.49 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]acetamide is sourced from PubChem (CID 137423882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).