8-(5-amino-3,3-difluoropiperidin-1-yl)quinoxaline-5-carbonitrile;8-[5-(4-amino-4-methyl-2-oxopentyl)-3,3-difluoropiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[5-[1-(8-cyanoquinoxalin-5-yl)-5,5-difluoropiperidin-3-yl]-2-methyl-4-oxopentan-2-yl]carbamate;methane;3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride

C70H91ClF6N16O8 — CID 157205943

About 8-(5-amino-3,3-difluoropiperidin-1-yl)quinoxaline-5-carbonitrile;8-[5-(4-amino-4-methyl-2-oxopentyl)-3,3-difluoropiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[5-[1-(8-cyanoquinoxalin-5-yl)-5,5-difluoropiperidin-3-yl]-2-methyl-4-oxopentan-2-yl]carbamate;methane;3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride

8-(5-amino-3,3-difluoropiperidin-1-yl)quinoxaline-5-carbonitrile;8-[5-(4-amino-4-methyl-2-oxopentyl)-3,3-difluoropiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[5-[1-(8-cyanoquinoxalin-5-yl)-5,5-difluoropiperidin-3-yl]-2-methyl-4-oxopentan-2-yl]carbamate;methane;3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride (PubChem CID 157205943) has the molecular formula C70H91ClF6N16O8 and a molecular weight of 1434.04 g/mol. Its IUPAC name is 8-(5-amino-3,3-difluoropiperidin-1-yl)quinoxaline-5-carbonitrile;8-[5-(4-amino-4-methyl-2-oxopentyl)-3,3-difluoropiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[5-[1-(8-cyanoquinoxalin-5-yl)-5,5-difluoropiperidin-3-yl]-2-methyl-4-oxopentan-2-yl]carbamate;methane;3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 8-(5-amino-3,3-difluoropiperidin-1-yl)quinoxaline-5-carbonitrile;8-[5-(4-amino-4-methyl-2-oxopentyl)-3,3-difluoropiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[5-[1-(8-cyanoquinoxalin-5-yl)-5,5-difluoropiperidin-3-yl]-2-methyl-4-oxopentan-2-yl]carbamate;methane;3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride
• PubChem CID: 157205943
• Molecular Formula: C70H91ClF6N16O8
• Molecular Weight: 1434.04 g/mol
• Exact Mass: 1432.68
• IUPAC Name: 8-(5-amino-3,3-difluoropiperidin-1-yl)quinoxaline-5-carbonitrile;8-[5-(4-amino-4-methyl-2-oxopentyl)-3,3-difluoropiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[5-[1-(8-cyanoquinoxalin-5-yl)-5,5-difluoropiperidin-3-yl]-2-methyl-4-oxopentan-2-yl]carbamate;methane;3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride
• SMILES: C.CC(C)(CC(=O)CC1CN(c2ccc(C#N)c3nccnc23)CC(F)(F)C1)NC(=O)OC(C)(C)C.CC(C)(CC(=O)O)NC(=O)OC(C)(C)C.CC(C)(N)CC(=O)CC1CN(c2ccc(C#N)c3nccnc23)CC(F)(F)C1.Cl.N#Cc1ccc(N2CC(N)CC(F)(F)C2)c2nccnc12
• InChI: InChI=1S/C25H31F2N5O3.C20H23F2N5O.C14H13F2N5.C10H19NO4.CH4.ClH/c1-23(2,3)35-22(34)31-24(4,5)12-18(33)10-16-11-25(26,27)15-32(14-16)19-7-6-17(13-28)20-21(19)30-9-8-29-20;1-19(2,24)9-15(28)7-13-8-20(21,22)12-27(11-13)16-4-3-14(10-23)17-18(16)26-6-5-25-17;15-14(16)5-10(18)7-21(8-14)11-2-1-9(6-17)12-13(11)20-4-3-19-12;1-9(2,3)15-8(14)11-10(4,5)6-7(12)13;;/h6-9,16H,10-12,14-15H2,1-5H3,(H,31,34);3-6,13H,7-9,11-12,24H2,1-2H3;1-4,10H,5,7-8,18H2;6H2,1-5H3,(H,11,14)(H,12,13);1H4;1H
• InChIKey: DISAUKIZQLZSGQ-UHFFFAOYSA-N
• XLogP: 12.16
• TPSA: 358.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1434.04
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 8-(5-amino-3,3-difluoropiperidin-1-yl)quinoxaline-5-carbonitrile;8-[5-(4-amino-4-methyl-2-oxopentyl)-3,3-difluoropiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[5-[1-(8-cyanoquinoxalin-5-yl)-5,5-difluoropiperidin-3-yl]-2-methyl-4-oxopentan-2-yl]carbamate;methane;3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride?

The IUPAC name of 8-(5-amino-3,3-difluoropiperidin-1-yl)quinoxaline-5-carbonitrile;8-[5-(4-amino-4-methyl-2-oxopentyl)-3,3-difluoropiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[5-[1-(8-cyanoquinoxalin-5-yl)-5,5-difluoropiperidin-3-yl]-2-methyl-4-oxopentan-2-yl]carbamate;methane;3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride (CID 157205943) is 8-(5-amino-3,3-difluoropiperidin-1-yl)quinoxaline-5-carbonitrile;8-[5-(4-amino-4-methyl-2-oxopentyl)-3,3-difluoropiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[5-[1-(8-cyanoquinoxalin-5-yl)-5,5-difluoropiperidin-3-yl]-2-methyl-4-oxopentan-2-yl]carbamate;methane;3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride.

What is the SMILES notation for 8-(5-amino-3,3-difluoropiperidin-1-yl)quinoxaline-5-carbonitrile;8-[5-(4-amino-4-methyl-2-oxopentyl)-3,3-difluoropiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[5-[1-(8-cyanoquinoxalin-5-yl)-5,5-difluoropiperidin-3-yl]-2-methyl-4-oxopentan-2-yl]carbamate;methane;3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride?

The canonical SMILES for 8-(5-amino-3,3-difluoropiperidin-1-yl)quinoxaline-5-carbonitrile;8-[5-(4-amino-4-methyl-2-oxopentyl)-3,3-difluoropiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[5-[1-(8-cyanoquinoxalin-5-yl)-5,5-difluoropiperidin-3-yl]-2-methyl-4-oxopentan-2-yl]carbamate;methane;3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride is C.CC(C)(CC(=O)CC1CN(c2ccc(C#N)c3nccnc23)CC(F)(F)C1)NC(=O)OC(C)(C)C.CC(C)(CC(=O)O)NC(=O)OC(C)(C)C.CC(C)(N)CC(=O)CC1CN(c2ccc(C#N)c3nccnc23)CC(F)(F)C1.Cl.N#Cc1ccc(N2CC(N)CC(F)(F)C2)c2nccnc12.

What is the InChIKey of 8-(5-amino-3,3-difluoropiperidin-1-yl)quinoxaline-5-carbonitrile;8-[5-(4-amino-4-methyl-2-oxopentyl)-3,3-difluoropiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[5-[1-(8-cyanoquinoxalin-5-yl)-5,5-difluoropiperidin-3-yl]-2-methyl-4-oxopentan-2-yl]carbamate;methane;3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride?

The InChIKey is DISAUKIZQLZSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O3.C20H23F2N5O.C14H13F2N5.C10H19NO4.CH4.ClH/c1-23(2,3)35-22(34)31-24(4,5)12-18(33)10-16-11-25(26,27)15-32(14-16)19-7-6-17(13-28)20-21(19)30-9-8-29-20;1-19(2,24)9-15(28)7-13-8-20(21,22)12-27(11-13)16-4-3-14(10-23)17-18(16)26-6-5-25-17;15-14(16)5-10(18)7-21(8-14)11-2-1-9(6-17)12-13(11)20-4-3-19-12;1-9(2,3)15-8(14)11-10(4,5)6-7(12)13;;/h6-9,16H,10-12,14-15H2,1-5H3,(H,31,34);3-6,13H,7-9,11-12,24H2,1-2H3;1-4,10H,5,7-8,18H2;6H2,1-5H3,(H,11,14)(H,12,13);1H4;1H.

What are the key properties of 8-(5-amino-3,3-difluoropiperidin-1-yl)quinoxaline-5-carbonitrile;8-[5-(4-amino-4-methyl-2-oxopentyl)-3,3-difluoropiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[5-[1-(8-cyanoquinoxalin-5-yl)-5,5-difluoropiperidin-3-yl]-2-methyl-4-oxopentan-2-yl]carbamate;methane;3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride?

8-(5-amino-3,3-difluoropiperidin-1-yl)quinoxaline-5-carbonitrile;8-[5-(4-amino-4-methyl-2-oxopentyl)-3,3-difluoropiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[5-[1-(8-cyanoquinoxalin-5-yl)-5,5-difluoropiperidin-3-yl]-2-methyl-4-oxopentan-2-yl]carbamate;methane;3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride has a molecular weight of 1434.04 g/mol, XLogP of 12.16, 15 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5-amino-3,3-difluoropiperidin-1-yl)quinoxaline-5-carbonitrile;8-[5-(4-amino-4-methyl-2-oxopentyl)-3,3-difluoropiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[5-[1-(8-cyanoquinoxalin-5-yl)-5,5-difluoropiperidin-3-yl]-2-methyl-4-oxopentan-2-yl]carbamate;methane;3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride is sourced from PubChem (CID 157205943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).