N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(2,2-difluorocyclopropyl)acetamide;[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 2-(3-hydroxyazetidin-1-yl)propanoate

C41H46F2N10O4 — CID 129250977

IUPACN-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(2,2-difluorocyclopropyl)acetamide;[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 2-(3-hydroxyazetidin-1-yl)propanoate
SMILESCC(C(=O)O[C@@H]1C[C@H](C)CN(c2ccc(C#N)c3nccnc23)C1)N1CC(O)C1.C[C@H]1C[C@@H](NC(=O)CC2CC2(F)F)CN(c2ccc(C#N)c3nccnc23)C1
InChIInChI=1S/C21H25N5O3.C20H21F2N5O/c1-13-7-17(29-21(28)14(2)25-10-16(27)11-25)12-26(9-13)18-4-3-15(8-22)19-20(18)24-6-5-23-19;1-12-6-15(26-17(28)7-14-8-20(14,21)22)11-27(10-12)16-3-2-13(9-23)18-19(16)25-5-4-24-18/h3-6,13-14,16-17,27H,7,9-12H2,1-2H3;2-5,12,14-15H,6-8,10-11H2,1H3,(H,26,28)/t13-,14?,17+;12-,14?,15+/m00/s1
InChIKeyQWFKRFIMGDWJLO-MQIIIPRESA-N
MW780.88 g/mol
LogP4.20
Rot. Bonds8

About N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(2,2-difluorocyclopropyl)acetamide;[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 2-(3-hydroxyazetidin-1-yl)propanoate

N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(2,2-difluorocyclopropyl)acetamide;[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 2-(3-hydroxyazetidin-1-yl)propanoate (PubChem CID 129250977) has the molecular formula C41H46F2N10O4 and a molecular weight of 780.88 g/mol. Its IUPAC name is N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(2,2-difluorocyclopropyl)acetamide;[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 2-(3-hydroxyazetidin-1-yl)propanoate.

Molecular Properties

Compound NameN-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(2,2-difluorocyclopropyl)acetamide;[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 2-(3-hydroxyazetidin-1-yl)propanoate
PubChem CID129250977
Molecular FormulaC41H46F2N10O4
Molecular Weight780.88 g/mol
Exact Mass780.37
IUPAC NameN-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(2,2-difluorocyclopropyl)acetamide;[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 2-(3-hydroxyazetidin-1-yl)propanoate
SMILESCC(C(=O)O[C@@H]1C[C@H](C)CN(c2ccc(C#N)c3nccnc23)C1)N1CC(O)C1.C[C@H]1C[C@@H](NC(=O)CC2CC2(F)F)CN(c2ccc(C#N)c3nccnc23)C1
InChIInChI=1S/C21H25N5O3.C20H21F2N5O/c1-13-7-17(29-21(28)14(2)25-10-16(27)11-25)12-26(9-13)18-4-3-15(8-22)19-20(18)24-6-5-23-19;1-12-6-15(26-17(28)7-14-8-20(14,21)22)11-27(10-12)16-3-2-13(9-23)18-19(16)25-5-4-24-18/h3-6,13-14,16-17,27H,7,9-12H2,1-2H3;2-5,12,14-15H,6-8,10-11H2,1H3,(H,26,28)/t13-,14?,17+;12-,14?,15+/m00/s1
InChIKeyQWFKRFIMGDWJLO-MQIIIPRESA-N
XLogP4.20
TPSA184.49 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.88
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(2,2-difluorocyclopropyl)acetamide;[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 2-(3-hydroxyazetidin-1-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(2,2-difluorocyclopropyl)acetamide;[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 2-(3-hydroxyazetidin-1-yl)propanoate?
The IUPAC name of N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(2,2-difluorocyclopropyl)acetamide;[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 2-(3-hydroxyazetidin-1-yl)propanoate (CID 129250977) is N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(2,2-difluorocyclopropyl)acetamide;[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 2-(3-hydroxyazetidin-1-yl)propanoate.
What is the SMILES notation for N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(2,2-difluorocyclopropyl)acetamide;[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 2-(3-hydroxyazetidin-1-yl)propanoate?
The canonical SMILES for N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(2,2-difluorocyclopropyl)acetamide;[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 2-(3-hydroxyazetidin-1-yl)propanoate is CC(C(=O)O[C@@H]1C[C@H](C)CN(c2ccc(C#N)c3nccnc23)C1)N1CC(O)C1.C[C@H]1C[C@@H](NC(=O)CC2CC2(F)F)CN(c2ccc(C#N)c3nccnc23)C1.
What is the InChIKey of N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(2,2-difluorocyclopropyl)acetamide;[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 2-(3-hydroxyazetidin-1-yl)propanoate?
The InChIKey is QWFKRFIMGDWJLO-MQIIIPRESA-N. The full InChI is InChI=1S/C21H25N5O3.C20H21F2N5O/c1-13-7-17(29-21(28)14(2)25-10-16(27)11-25)12-26(9-13)18-4-3-15(8-22)19-20(18)24-6-5-23-19;1-12-6-15(26-17(28)7-14-8-20(14,21)22)11-27(10-12)16-3-2-13(9-23)18-19(16)25-5-4-24-18/h3-6,13-14,16-17,27H,7,9-12H2,1-2H3;2-5,12,14-15H,6-8,10-11H2,1H3,(H,26,28)/t13-,14?,17+;12-,14?,15+/m00/s1.
What are the key properties of N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(2,2-difluorocyclopropyl)acetamide;[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 2-(3-hydroxyazetidin-1-yl)propanoate?
N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(2,2-difluorocyclopropyl)acetamide;[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 2-(3-hydroxyazetidin-1-yl)propanoate has a molecular weight of 780.88 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(2,2-difluorocyclopropyl)acetamide;[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 2-(3-hydroxyazetidin-1-yl)propanoate is sourced from PubChem (CID 129250977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).