tert-butyl 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-1-carboxylate;bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(3,3-difluoro-1-methylpiperidin-4-yl)acetamide)

C70H84F6N18O5 — CID 159691979

About tert-butyl 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-1-carboxylate;bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(3,3-difluoro-1-methylpiperidin-4-yl)acetamide)

tert-butyl 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-1-carboxylate;bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(3,3-difluoro-1-methylpiperidin-4-yl)acetamide) (PubChem CID 159691979) has the molecular formula C70H84F6N18O5 and a molecular weight of 1371.55 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;bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(3,3-difluoro-1-methylpiperidin-4-yl)acetamide).

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;bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(3,3-difluoro-1-methylpiperidin-4-yl)acetamide)
• PubChem CID: 159691979
• Molecular Formula: C70H84F6N18O5
• Molecular Weight: 1371.55 g/mol
• Exact Mass: 1370.68
• 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;bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(3,3-difluoro-1-methylpiperidin-4-yl)acetamide)
• SMILES: C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1(F)F.C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)CC1CCN(C)CC1(F)F.C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)CC1CCN(C)CC1(F)F
• InChI: InChI=1S/C26H32F2N6O3.2C22H26F2N6O/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;2*1-14-11-30(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/h5-6,8-9,16,18-19H,7,10-11,13-15H2,1-4H3,(H,32,35);2*3-4,6-7,14,16-17H,5,8-9,11-13H2,1-2H3,(H,28,31)/t16-,18?,19+;2*14-,16?,17+/m111/s1
• InChIKey: MWNNGNADCKTQDX-OMPVEQNYSA-N
• XLogP: 8.56
• TPSA: 281.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1371.55
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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

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;bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(3,3-difluoro-1-methylpiperidin-4-yl)acetamide) (CID 159691979) is tert-butyl 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-1-carboxylate;bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(3,3-difluoro-1-methylpiperidin-4-yl)acetamide).

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

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;bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(3,3-difluoro-1-methylpiperidin-4-yl)acetamide) is C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1(F)F.C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)CC1CCN(C)CC1(F)F.C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)CC1CCN(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;bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(3,3-difluoro-1-methylpiperidin-4-yl)acetamide)?

The InChIKey is MWNNGNADCKTQDX-OMPVEQNYSA-N. The full InChI is InChI=1S/C26H32F2N6O3.2C22H26F2N6O/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;2*1-14-11-30(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/h5-6,8-9,16,18-19H,7,10-11,13-15H2,1-4H3,(H,32,35);2*3-4,6-7,14,16-17H,5,8-9,11-13H2,1-2H3,(H,28,31)/t16-,18?,19+;2*14-,16?,17+/m111/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;bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(3,3-difluoro-1-methylpiperidin-4-yl)acetamide)?

tert-butyl 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3,3-difluoropiperidine-1-carboxylate;bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(3,3-difluoro-1-methylpiperidin-4-yl)acetamide) has a molecular weight of 1371.55 g/mol, XLogP of 8.56, 12 rotatable bonds, 3 hydrogen bond donors, and 19 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;bis(N-[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]-2-(3,3-difluoro-1-methylpiperidin-4-yl)acetamide) is sourced from PubChem (CID 159691979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).