diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate;3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid;methyl 5-bromo-3-fluoropyridine-2-carboxylate

C53H66BrF4N9O18 — CID 157163625

IUPACdiethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate;3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid;methyl 5-bromo-3-fluoropyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cnc(C(=O)O)c(F)c1.CCOC(=O)CC[C@H](NC(=O)c1ncc(N)cc1F)C(=O)OCC.CCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)OC(C)(C)C)cc1F)C(=O)OCC.COC(=O)c1ncc(Br)cc1F
InChIInChI=1S/C20H28FN3O7.C15H20FN3O5.C11H13FN2O4.C7H5BrFNO2/c1-6-29-15(25)9-8-14(18(27)30-7-2)24-17(26)16-13(21)10-12(11-22-16)23-19(28)31-20(3,4)5;1-3-23-12(20)6-5-11(15(22)24-4-2)19-14(21)13-10(16)7-9(17)8-18-13;1-11(2,3)18-10(17)14-6-4-7(12)8(9(15)16)13-5-6;1-12-7(11)6-5(9)2-4(8)3-10-6/h10-11,14H,6-9H2,1-5H3,(H,23,28)(H,24,26);7-8,11H,3-6,17H2,1-2H3,(H,19,21);4-5H,1-3H3,(H,14,17)(H,15,16);2-3H,1H3/t14-;11-;;/m00../s1
InChIKeyAMQUCVMIBPXYQA-OOBAUDMISA-N
MW1273.05 g/mol
LogP7.42
Rot. Bonds20

About diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate;3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid;methyl 5-bromo-3-fluoropyridine-2-carboxylate

diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate;3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid;methyl 5-bromo-3-fluoropyridine-2-carboxylate (PubChem CID 157163625) has the molecular formula C53H66BrF4N9O18 and a molecular weight of 1273.05 g/mol. Its IUPAC name is diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate;3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid;methyl 5-bromo-3-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Namediethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate;3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid;methyl 5-bromo-3-fluoropyridine-2-carboxylate
PubChem CID157163625
Molecular FormulaC53H66BrF4N9O18
Molecular Weight1273.05 g/mol
Exact Mass1271.36
IUPAC Namediethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate;3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid;methyl 5-bromo-3-fluoropyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cnc(C(=O)O)c(F)c1.CCOC(=O)CC[C@H](NC(=O)c1ncc(N)cc1F)C(=O)OCC.CCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)OC(C)(C)C)cc1F)C(=O)OCC.COC(=O)c1ncc(Br)cc1F
InChIInChI=1S/C20H28FN3O7.C15H20FN3O5.C11H13FN2O4.C7H5BrFNO2/c1-6-29-15(25)9-8-14(18(27)30-7-2)24-17(26)16-13(21)10-12(11-22-16)23-19(28)31-20(3,4)5;1-3-23-12(20)6-5-11(15(22)24-4-2)19-14(21)13-10(16)7-9(17)8-18-13;1-11(2,3)18-10(17)14-6-4-7(12)8(9(15)16)13-5-6;1-12-7(11)6-5(9)2-4(8)3-10-6/h10-11,14H,6-9H2,1-5H3,(H,23,28)(H,24,26);7-8,11H,3-6,17H2,1-2H3,(H,19,21);4-5H,1-3H3,(H,14,17)(H,15,16);2-3H,1H3/t14-;11-;;/m00../s1
InChIKeyAMQUCVMIBPXYQA-OOBAUDMISA-N
XLogP7.42
TPSA381.24 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001273.05
LogP ≤ 57.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate;3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid;methyl 5-bromo-3-fluoropyridine-2-carboxylate with MolForge

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Related Compounds

(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;methyl 5-bromo-3-(trifluoromethyl)pyridine-2-carboxylate;5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 158396244
sodium;tert-butyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[6-[2-(difluoromethyl)-4-pyridinyl]-5-fluoro-3-pyridinyl]methanamine;N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-piperazin-1-ylpyridine-2-carboxamide;methane;methyl 5-bromopyridine-2-carboxylate;methyl carbonochloridate;methyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydroxide
CID 158722630
Tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methyl 5-bromopyridine-2-carboxylate
CID 157887244
4-aminocyclohexane-1,3-dione;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;N-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydrochloride
CID 158037620
tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2S)-2-ethylpiperazine-1-carboxylate;methane;methyl 5-bromopyridine-2-carboxylate;hydrochloride
CID 158145270
tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate
CID 158250187
3-aminopiperidine-2,6-dione;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;N-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydrochloride
CID 158271643
acetic acid;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride
CID 158558071
5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carboxylate;methyl 5-bromo-3-fluoropyridine-2-carboxylate
CID 158803269
acetic acid;1-(5-bromo-2-pyridinyl)ethanone;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;hydrochloride
CID 159476089
tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2S)-2-ethylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride
CID 159517557
tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 161216234

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate;3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid;methyl 5-bromo-3-fluoropyridine-2-carboxylate?
The IUPAC name of diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate;3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid;methyl 5-bromo-3-fluoropyridine-2-carboxylate (CID 157163625) is diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate;3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid;methyl 5-bromo-3-fluoropyridine-2-carboxylate.
What is the SMILES notation for diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate;3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid;methyl 5-bromo-3-fluoropyridine-2-carboxylate?
The canonical SMILES for diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate;3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid;methyl 5-bromo-3-fluoropyridine-2-carboxylate is CC(C)(C)OC(=O)Nc1cnc(C(=O)O)c(F)c1.CCOC(=O)CC[C@H](NC(=O)c1ncc(N)cc1F)C(=O)OCC.CCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)OC(C)(C)C)cc1F)C(=O)OCC.COC(=O)c1ncc(Br)cc1F.
What is the InChIKey of diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate;3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid;methyl 5-bromo-3-fluoropyridine-2-carboxylate?
The InChIKey is AMQUCVMIBPXYQA-OOBAUDMISA-N. The full InChI is InChI=1S/C20H28FN3O7.C15H20FN3O5.C11H13FN2O4.C7H5BrFNO2/c1-6-29-15(25)9-8-14(18(27)30-7-2)24-17(26)16-13(21)10-12(11-22-16)23-19(28)31-20(3,4)5;1-3-23-12(20)6-5-11(15(22)24-4-2)19-14(21)13-10(16)7-9(17)8-18-13;1-11(2,3)18-10(17)14-6-4-7(12)8(9(15)16)13-5-6;1-12-7(11)6-5(9)2-4(8)3-10-6/h10-11,14H,6-9H2,1-5H3,(H,23,28)(H,24,26);7-8,11H,3-6,17H2,1-2H3,(H,19,21);4-5H,1-3H3,(H,14,17)(H,15,16);2-3H,1H3/t14-;11-;;/m00../s1.
What are the key properties of diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate;3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid;methyl 5-bromo-3-fluoropyridine-2-carboxylate?
diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate;3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid;methyl 5-bromo-3-fluoropyridine-2-carboxylate has a molecular weight of 1273.05 g/mol, XLogP of 7.42, 20 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate;3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid;methyl 5-bromo-3-fluoropyridine-2-carboxylate is sourced from PubChem (CID 157163625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).