2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)-N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]acetamide

C25H32F2N6O — CID 137424883

IUPAC2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)-N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]acetamide
SMILESC[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)CC1CCN(C(C)(C)C)CC1(F)F
InChIInChI=1S/C25H32F2N6O/c1-16-13-32(20-6-5-17(12-28)22-23(20)30-9-8-29-22)14-19(16)31-21(34)11-18-7-10-33(24(2,3)4)15-25(18,26)27/h5-6,8-9,16,18-19H,7,10-11,13-15H2,1-4H3,(H,31,34)/t16-,18?,19+/m1/s1
InChIKeyJXECOADPPRDOBS-WDOSNPKHSA-N
MW470.57 g/mol
LogP3.59
Rot. Bonds4

About 2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)-N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]acetamide

2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)-N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]acetamide (PubChem CID 137424883) has the molecular formula C25H32F2N6O and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)-N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)-N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]acetamide
PubChem CID137424883
Molecular FormulaC25H32F2N6O
Molecular Weight470.57 g/mol
Exact Mass470.26
IUPAC Name2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)-N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]acetamide
SMILESC[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)CC1CCN(C(C)(C)C)CC1(F)F
InChIInChI=1S/C25H32F2N6O/c1-16-13-32(20-6-5-17(12-28)22-23(20)30-9-8-29-22)14-19(16)31-21(34)11-18-7-10-33(24(2,3)4)15-25(18,26)27/h5-6,8-9,16,18-19H,7,10-11,13-15H2,1-4H3,(H,31,34)/t16-,18?,19+/m1/s1
InChIKeyJXECOADPPRDOBS-WDOSNPKHSA-N
XLogP3.59
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)-N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)-N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]acetamide (CID 137424883) is 2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)-N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)-N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)-N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]acetamide is C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)CC1CCN(C(C)(C)C)CC1(F)F.
What is the InChIKey of 2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)-N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]acetamide?
The InChIKey is JXECOADPPRDOBS-WDOSNPKHSA-N. The full InChI is InChI=1S/C25H32F2N6O/c1-16-13-32(20-6-5-17(12-28)22-23(20)30-9-8-29-22)14-19(16)31-21(34)11-18-7-10-33(24(2,3)4)15-25(18,26)27/h5-6,8-9,16,18-19H,7,10-11,13-15H2,1-4H3,(H,31,34)/t16-,18?,19+/m1/s1.
What are the key properties of 2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)-N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]acetamide?
2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)-N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]acetamide has a molecular weight of 470.57 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)-N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 137424883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).