tert-butyl 4-[2-[[1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-1-carboxylate

C26H32F2N6O3 — CID 137424896

IUPACtert-butyl 4-[2-[[1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-1-carboxylate
SMILESCC1CN(c2ccc(C#N)c3nccnc23)CC1NC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C26H32F2N6O3/c1-16-13-34(20-6-5-17(12-29)22-23(20)31-9-8-30-22)14-19(16)32-21(35)11-18-7-10-33(15-26(18,27)28)24(36)37-25(2,3)4/h5-6,8-9,16,18-19H,7,10-11,13-15H2,1-4H3,(H,32,35)
InChIKeyTVAGPVHQICNHQA-UHFFFAOYSA-N
MW514.58 g/mol
LogP3.72
Rot. Bonds4

About tert-butyl 4-[2-[[1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-1-carboxylate

tert-butyl 4-[2-[[1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 137424896) has the molecular formula C26H32F2N6O3 and a molecular weight of 514.58 g/mol. Its IUPAC name is tert-butyl 4-[2-[[1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-1-carboxylate
PubChem CID137424896
Molecular FormulaC26H32F2N6O3
Molecular Weight514.58 g/mol
Exact Mass514.25
IUPAC Nametert-butyl 4-[2-[[1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-1-carboxylate
SMILESCC1CN(c2ccc(C#N)c3nccnc23)CC1NC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C26H32F2N6O3/c1-16-13-34(20-6-5-17(12-29)22-23(20)31-9-8-30-22)14-19(16)32-21(35)11-18-7-10-33(15-26(18,27)28)24(36)37-25(2,3)4/h5-6,8-9,16,18-19H,7,10-11,13-15H2,1-4H3,(H,32,35)
InChIKeyTVAGPVHQICNHQA-UHFFFAOYSA-N
XLogP3.72
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-1-carboxylate (CID 137424896) is tert-butyl 4-[2-[[1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-1-carboxylate is CC1CN(c2ccc(C#N)c3nccnc23)CC1NC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1(F)F.
What is the InChIKey of tert-butyl 4-[2-[[1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is TVAGPVHQICNHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N6O3/c1-16-13-34(20-6-5-17(12-29)22-23(20)31-9-8-30-22)14-19(16)32-21(35)11-18-7-10-33(15-26(18,27)28)24(36)37-25(2,3)4/h5-6,8-9,16,18-19H,7,10-11,13-15H2,1-4H3,(H,32,35).
What are the key properties of tert-butyl 4-[2-[[1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 4-[2-[[1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 514.58 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 137424896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).