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

C26H32F2N6O3 — CID 137423931

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

tert-butyl 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 137423931) has the molecular formula C26H32F2N6O3 and a molecular weight of 514.58 g/mol. Its IUPAC name is tert-butyl 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-1-carboxylate
• PubChem CID: 137423931
• Molecular Formula: C26H32F2N6O3
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.25
• IUPAC Name: tert-butyl 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-1-carboxylate
• SMILES: C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1(F)F
• InChI: 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)/t16-,18?,19+/m1/s1
• InChIKey: TVAGPVHQICNHQA-WDOSNPKHSA-N
• XLogP: 3.72
• TPSA: 111.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[(3R,4R)-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-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-1-carboxylate (CID 137423931) is tert-butyl 4-[2-[[(3R,4R)-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-[[(3R,4R)-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-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-1-carboxylate is C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1(F)F.

What is the InChIKey of tert-butyl 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-1-carboxylate?

The InChIKey is TVAGPVHQICNHQA-WDOSNPKHSA-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)/t16-,18?,19+/m1/s1.

What are the key properties of tert-butyl 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-1-carboxylate?

tert-butyl 4-[2-[[(3R,4R)-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-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 137423931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).