2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine

C42H52F4N10O5 — CID 165045197

IUPAC2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine
SMILESCCc1cc(NC(=O)C(=O)N2C[C@H](C)C(F)(F)C[C@H]2c2ccc(C)nc2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.Cc1ccc([C@@H]2CC(F)(F)[C@@H](C)CN2)cn1
InChIInChI=1S/C21H25F2N5O2.C12H16F2N2.C9H11N3O3/c1-4-14-7-16(10-26-18(14)24)27-19(29)20(30)28-11-12(2)21(22,23)8-17(28)15-6-5-13(3)25-9-15;1-8-6-16-11(5-12(8,13)14)10-4-3-9(2)15-7-10;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15/h5-7,9-10,12,17H,4,8,11H2,1-3H3,(H2,24,26)(H,27,29);3-4,7-8,11,16H,5-6H2,1-2H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15)/t12-,17-;8-,11-;/m00./s1
InChIKeyOUCNALTXGXWPKN-LICNHTMSSA-N
MW852.93 g/mol
LogP6.06
Rot. Bonds6

About 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine

2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine (PubChem CID 165045197) has the molecular formula C42H52F4N10O5 and a molecular weight of 852.93 g/mol. Its IUPAC name is 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine.

Molecular Properties

Compound Name2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine
PubChem CID165045197
Molecular FormulaC42H52F4N10O5
Molecular Weight852.93 g/mol
Exact Mass852.41
IUPAC Name2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine
SMILESCCc1cc(NC(=O)C(=O)N2C[C@H](C)C(F)(F)C[C@H]2c2ccc(C)nc2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.Cc1ccc([C@@H]2CC(F)(F)[C@@H](C)CN2)cn1
InChIInChI=1S/C21H25F2N5O2.C12H16F2N2.C9H11N3O3/c1-4-14-7-16(10-26-18(14)24)27-19(29)20(30)28-11-12(2)21(22,23)8-17(28)15-6-5-13(3)25-9-15;1-8-6-16-11(5-12(8,13)14)10-4-3-9(2)15-7-10;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15/h5-7,9-10,12,17H,4,8,11H2,1-3H3,(H2,24,26)(H,27,29);3-4,7-8,11,16H,5-6H2,1-2H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15)/t12-,17-;8-,11-;/m00./s1
InChIKeyOUCNALTXGXWPKN-LICNHTMSSA-N
XLogP6.06
TPSA231.44 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500852.93
LogP ≤ 56.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine?
The IUPAC name of 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine (CID 165045197) is 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine.
What is the SMILES notation for 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine?
The canonical SMILES for 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine is CCc1cc(NC(=O)C(=O)N2C[C@H](C)C(F)(F)C[C@H]2c2ccc(C)nc2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.Cc1ccc([C@@H]2CC(F)(F)[C@@H](C)CN2)cn1.
What is the InChIKey of 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine?
The InChIKey is OUCNALTXGXWPKN-LICNHTMSSA-N. The full InChI is InChI=1S/C21H25F2N5O2.C12H16F2N2.C9H11N3O3/c1-4-14-7-16(10-26-18(14)24)27-19(29)20(30)28-11-12(2)21(22,23)8-17(28)15-6-5-13(3)25-9-15;1-8-6-16-11(5-12(8,13)14)10-4-3-9(2)15-7-10;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15/h5-7,9-10,12,17H,4,8,11H2,1-3H3,(H2,24,26)(H,27,29);3-4,7-8,11,16H,5-6H2,1-2H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15)/t12-,17-;8-,11-;/m00./s1.
What are the key properties of 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine?
2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine has a molecular weight of 852.93 g/mol, XLogP of 6.06, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-4,4-difluoro-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetamide;5-[(2S,5S)-4,4-difluoro-5-methylpiperidin-2-yl]-2-methylpyridine is sourced from PubChem (CID 165045197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).