5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate

C43H41ClF4N14O13 — CID 160780811

IUPAC5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1ncc(N)cc1F.COC(=O)c1ncc(NC(=O)CCl)cc1F.[H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1cnc(C(=O)O)c(F)c1.[H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1cnc(C(=O)OC)c(F)c1
InChIInChI=1S/C14H14FN5O4.C13H12FN5O4.C9H8ClFN2O3.C7H7FN2O2/c1-24-14(23)12-8(15)2-6(5-18-12)19-11(22)3-7-9(21)4-10(16)20-13(7)17;14-7-1-5(4-17-11(7)13(22)23)18-10(21)2-6-8(20)3-9(15)19-12(6)16;1-16-9(15)8-6(11)2-5(4-12-8)13-7(14)3-10;1-12-7(11)6-5(8)2-4(9)3-10-6/h2,5,21H,3-4H2,1H3,(H,19,22)(H3,16,17,20);1,4,20H,2-3H2,(H,18,21)(H,22,23)(H3,15,16,19);2,4H,3H2,1H3,(H,13,14);2-3H,9H2,1H3
InChIKeyPGELSQJBRXVVDK-UHFFFAOYSA-N
MW1073.33 g/mol
LogP3.46
Rot. Bonds12

About 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate

5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate (PubChem CID 160780811) has the molecular formula C43H41ClF4N14O13 and a molecular weight of 1073.33 g/mol. Its IUPAC name is 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Name5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate
PubChem CID160780811
Molecular FormulaC43H41ClF4N14O13
Molecular Weight1073.33 g/mol
Exact Mass1072.26
IUPAC Name5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1ncc(N)cc1F.COC(=O)c1ncc(NC(=O)CCl)cc1F.[H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1cnc(C(=O)O)c(F)c1.[H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1cnc(C(=O)OC)c(F)c1
InChIInChI=1S/C14H14FN5O4.C13H12FN5O4.C9H8ClFN2O3.C7H7FN2O2/c1-24-14(23)12-8(15)2-6(5-18-12)19-11(22)3-7-9(21)4-10(16)20-13(7)17;14-7-1-5(4-17-11(7)13(22)23)18-10(21)2-6-8(20)3-9(15)19-12(6)16;1-16-9(15)8-6(11)2-5(4-12-8)13-7(14)3-10;1-12-7(11)6-5(8)2-4(9)3-10-6/h2,5,21H,3-4H2,1H3,(H,19,22)(H3,16,17,20);1,4,20H,2-3H2,(H,18,21)(H,22,23)(H3,15,16,19);2,4H,3H2,1H3,(H,13,14);2-3H,9H2,1H3
InChIKeyPGELSQJBRXVVDK-UHFFFAOYSA-N
XLogP3.46
TPSA446.00 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.33
LogP ≤ 53.46
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]-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
methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate
CID 160780813
5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate
CID 146197268
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
(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate
CID 159207798
5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylic acid;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylate;methyl 5-aminopyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]pyridine-2-carboxylate
CID 159374838
5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]pyridine-2-carboxylic acid;5-aminopyridine-2-carboxylic acid;benzyl 5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]pyridine-2-carboxylate;benzyl 5-aminopyridine-2-carboxylate
CID 161521421
methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate
CID 175570682

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate?
The IUPAC name of 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate (CID 160780811) is 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate.
What is the SMILES notation for 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate?
The canonical SMILES for 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate is COC(=O)c1ncc(N)cc1F.COC(=O)c1ncc(NC(=O)CCl)cc1F.[H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1cnc(C(=O)O)c(F)c1.[H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1cnc(C(=O)OC)c(F)c1.
What is the InChIKey of 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate?
The InChIKey is PGELSQJBRXVVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5O4.C13H12FN5O4.C9H8ClFN2O3.C7H7FN2O2/c1-24-14(23)12-8(15)2-6(5-18-12)19-11(22)3-7-9(21)4-10(16)20-13(7)17;14-7-1-5(4-17-11(7)13(22)23)18-10(21)2-6-8(20)3-9(15)19-12(6)16;1-16-9(15)8-6(11)2-5(4-12-8)13-7(14)3-10;1-12-7(11)6-5(8)2-4(9)3-10-6/h2,5,21H,3-4H2,1H3,(H,19,22)(H3,16,17,20);1,4,20H,2-3H2,(H,18,21)(H,22,23)(H3,15,16,19);2,4H,3H2,1H3,(H,13,14);2-3H,9H2,1H3.
What are the key properties of 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate?
5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate has a molecular weight of 1073.33 g/mol, XLogP of 3.46, 12 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate is sourced from PubChem (CID 160780811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).