carbon dioxide;6-fluoropyridin-3-amine;methyl 1-(6-fluoro-3-pyridinyl)-6-oxopyridine-3-carboxylate;5-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;methyl 6-oxopyran-3-carboxylate;[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-6-oxo-3-pyridinyl] formate

C71H70F2N12O13S2 — CID 158452112

IUPACcarbon dioxide;6-fluoropyridin-3-amine;methyl 1-(6-fluoro-3-pyridinyl)-6-oxopyridine-3-carboxylate;5-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;methyl 6-oxopyran-3-carboxylate;[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-6-oxo-3-pyridinyl] formate
SMILESCOC(=O)c1ccc(=O)n(-c2ccc(F)nc2)c1.COC(=O)c1ccc(=O)oc1.CSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-n4cc(C)ccc4=O)cn3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-n4cc(OC=O)ccc4=O)cn3)C2)nc1.Nc1ccc(F)nc1.O=C=O
InChIInChI=1S/C23H24N4O3S.C23H26N4OS.C12H9FN2O3.C7H6O4.C5H5FN2.CO2/c1-31-21-12-25-22(26-13-21)10-17-3-2-16(8-17)9-18-4-5-19(11-24-18)27-14-20(30-15-28)6-7-23(27)29;1-16-3-8-23(28)27(15-16)20-7-6-19(24-12-20)10-17-4-5-18(9-17)11-22-25-13-21(29-2)14-26-22;1-18-12(17)8-2-5-11(16)15(7-8)9-3-4-10(13)14-6-9;1-10-7(9)5-2-3-6(8)11-4-5;6-5-2-1-4(7)3-8-5;2-1-3/h4-7,11-17H,2-3,8-10H2,1H3;3,6-8,12-15,17-18H,4-5,9-11H2,1-2H3;2-7H,1H3;2-4H,1H3;1-3H,7H2;/t16-,17-;17-,18-;;;;/m00..../s1
InChIKeyHECVVBANOZGVSF-USLYVLAISA-N
MW1401.54 g/mol
LogP9.54
Rot. Bonds17

About carbon dioxide;6-fluoropyridin-3-amine;methyl 1-(6-fluoro-3-pyridinyl)-6-oxopyridine-3-carboxylate;5-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;methyl 6-oxopyran-3-carboxylate;[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-6-oxo-3-pyridinyl] formate

carbon dioxide;6-fluoropyridin-3-amine;methyl 1-(6-fluoro-3-pyridinyl)-6-oxopyridine-3-carboxylate;5-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;methyl 6-oxopyran-3-carboxylate;[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-6-oxo-3-pyridinyl] formate (PubChem CID 158452112) has the molecular formula C71H70F2N12O13S2 and a molecular weight of 1401.54 g/mol. Its IUPAC name is carbon dioxide;6-fluoropyridin-3-amine;methyl 1-(6-fluoro-3-pyridinyl)-6-oxopyridine-3-carboxylate;5-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;methyl 6-oxopyran-3-carboxylate;[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-6-oxo-3-pyridinyl] formate.

Molecular Properties

Compound Namecarbon dioxide;6-fluoropyridin-3-amine;methyl 1-(6-fluoro-3-pyridinyl)-6-oxopyridine-3-carboxylate;5-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;methyl 6-oxopyran-3-carboxylate;[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-6-oxo-3-pyridinyl] formate
PubChem CID158452112
Molecular FormulaC71H70F2N12O13S2
Molecular Weight1401.54 g/mol
Exact Mass1400.46
IUPAC Namecarbon dioxide;6-fluoropyridin-3-amine;methyl 1-(6-fluoro-3-pyridinyl)-6-oxopyridine-3-carboxylate;5-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;methyl 6-oxopyran-3-carboxylate;[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-6-oxo-3-pyridinyl] formate
SMILESCOC(=O)c1ccc(=O)n(-c2ccc(F)nc2)c1.COC(=O)c1ccc(=O)oc1.CSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-n4cc(C)ccc4=O)cn3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-n4cc(OC=O)ccc4=O)cn3)C2)nc1.Nc1ccc(F)nc1.O=C=O
InChIInChI=1S/C23H24N4O3S.C23H26N4OS.C12H9FN2O3.C7H6O4.C5H5FN2.CO2/c1-31-21-12-25-22(26-13-21)10-17-3-2-16(8-17)9-18-4-5-19(11-24-18)27-14-20(30-15-28)6-7-23(27)29;1-16-3-8-23(28)27(15-16)20-7-6-19(24-12-20)10-17-4-5-18(9-17)11-22-25-13-21(29-2)14-26-22;1-18-12(17)8-2-5-11(16)15(7-8)9-3-4-10(13)14-6-9;1-10-7(9)5-2-3-6(8)11-4-5;6-5-2-1-4(7)3-8-5;2-1-3/h4-7,11-17H,2-3,8-10H2,1H3;3,6-8,12-15,17-18H,4-5,9-11H2,1-2H3;2-7H,1H3;2-4H,1H3;1-3H,7H2;/t16-,17-;17-,18-;;;;/m00..../s1
InChIKeyHECVVBANOZGVSF-USLYVLAISA-N
XLogP9.54
TPSA338.39 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds17
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001401.54
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze carbon dioxide;6-fluoropyridin-3-amine;methyl 1-(6-fluoro-3-pyridinyl)-6-oxopyridine-3-carboxylate;5-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;methyl 6-oxopyran-3-carboxylate;[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-6-oxo-3-pyridinyl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;6-fluoropyridin-3-amine;methyl 1-(6-fluoro-3-pyridinyl)-6-oxopyridine-3-carboxylate;5-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;methyl 6-oxopyran-3-carboxylate;[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-6-oxo-3-pyridinyl] formate?
The IUPAC name of carbon dioxide;6-fluoropyridin-3-amine;methyl 1-(6-fluoro-3-pyridinyl)-6-oxopyridine-3-carboxylate;5-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;methyl 6-oxopyran-3-carboxylate;[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-6-oxo-3-pyridinyl] formate (CID 158452112) is carbon dioxide;6-fluoropyridin-3-amine;methyl 1-(6-fluoro-3-pyridinyl)-6-oxopyridine-3-carboxylate;5-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;methyl 6-oxopyran-3-carboxylate;[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-6-oxo-3-pyridinyl] formate.
What is the SMILES notation for carbon dioxide;6-fluoropyridin-3-amine;methyl 1-(6-fluoro-3-pyridinyl)-6-oxopyridine-3-carboxylate;5-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;methyl 6-oxopyran-3-carboxylate;[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-6-oxo-3-pyridinyl] formate?
The canonical SMILES for carbon dioxide;6-fluoropyridin-3-amine;methyl 1-(6-fluoro-3-pyridinyl)-6-oxopyridine-3-carboxylate;5-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;methyl 6-oxopyran-3-carboxylate;[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-6-oxo-3-pyridinyl] formate is COC(=O)c1ccc(=O)n(-c2ccc(F)nc2)c1.COC(=O)c1ccc(=O)oc1.CSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-n4cc(C)ccc4=O)cn3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-n4cc(OC=O)ccc4=O)cn3)C2)nc1.Nc1ccc(F)nc1.O=C=O.
What is the InChIKey of carbon dioxide;6-fluoropyridin-3-amine;methyl 1-(6-fluoro-3-pyridinyl)-6-oxopyridine-3-carboxylate;5-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;methyl 6-oxopyran-3-carboxylate;[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-6-oxo-3-pyridinyl] formate?
The InChIKey is HECVVBANOZGVSF-USLYVLAISA-N. The full InChI is InChI=1S/C23H24N4O3S.C23H26N4OS.C12H9FN2O3.C7H6O4.C5H5FN2.CO2/c1-31-21-12-25-22(26-13-21)10-17-3-2-16(8-17)9-18-4-5-19(11-24-18)27-14-20(30-15-28)6-7-23(27)29;1-16-3-8-23(28)27(15-16)20-7-6-19(24-12-20)10-17-4-5-18(9-17)11-22-25-13-21(29-2)14-26-22;1-18-12(17)8-2-5-11(16)15(7-8)9-3-4-10(13)14-6-9;1-10-7(9)5-2-3-6(8)11-4-5;6-5-2-1-4(7)3-8-5;2-1-3/h4-7,11-17H,2-3,8-10H2,1H3;3,6-8,12-15,17-18H,4-5,9-11H2,1-2H3;2-7H,1H3;2-4H,1H3;1-3H,7H2;/t16-,17-;17-,18-;;;;/m00..../s1.
What are the key properties of carbon dioxide;6-fluoropyridin-3-amine;methyl 1-(6-fluoro-3-pyridinyl)-6-oxopyridine-3-carboxylate;5-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;methyl 6-oxopyran-3-carboxylate;[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-6-oxo-3-pyridinyl] formate?
carbon dioxide;6-fluoropyridin-3-amine;methyl 1-(6-fluoro-3-pyridinyl)-6-oxopyridine-3-carboxylate;5-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;methyl 6-oxopyran-3-carboxylate;[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-6-oxo-3-pyridinyl] formate has a molecular weight of 1401.54 g/mol, XLogP of 9.54, 17 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;6-fluoropyridin-3-amine;methyl 1-(6-fluoro-3-pyridinyl)-6-oxopyridine-3-carboxylate;5-methyl-1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one;methyl 6-oxopyran-3-carboxylate;[1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-6-oxo-3-pyridinyl] formate is sourced from PubChem (CID 158452112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).