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;3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride

C69H87ClF6N16O8 — CID 158215981

IUPAC8-(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;3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride
SMILESCC(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
InChIInChI=1S/C25H31F2N5O3.C20H23F2N5O.C14H13F2N5.C10H19NO4.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);1H
InChIKeyDMLJCAYBJZOXKX-UHFFFAOYSA-N
MW1418.00 g/mol
LogP11.53
Rot. Bonds15

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;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;3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride (PubChem CID 158215981) has the molecular formula C69H87ClF6N16O8 and a molecular weight of 1418.00 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;3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride.

Molecular Properties

Compound Name8-(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;3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride
PubChem CID158215981
Molecular FormulaC69H87ClF6N16O8
Molecular Weight1418.00 g/mol
Exact Mass1416.65
IUPAC Name8-(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;3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride
SMILESCC(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
InChIInChI=1S/C25H31F2N5O3.C20H23F2N5O.C14H13F2N5.C10H19NO4.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);1H
InChIKeyDMLJCAYBJZOXKX-UHFFFAOYSA-N
XLogP11.53
TPSA358.57 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001418.00
LogP ≤ 511.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze 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;3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride with MolForge

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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;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;3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride (CID 158215981) 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;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;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;3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride is 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;3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride?
The InChIKey is DMLJCAYBJZOXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O3.C20H23F2N5O.C14H13F2N5.C10H19NO4.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);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;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;3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride has a molecular weight of 1418.00 g/mol, XLogP of 11.53, 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;3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride is sourced from PubChem (CID 158215981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).