5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-methylsulfanyl-1H-imidazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

C79H75F6N15O8S3 — CID 159987610

IUPAC5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-methylsulfanyl-1H-imidazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCN(C)Cc1ccc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(C[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)s1.CSc1ncc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(C[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)[nH]1.O=C(O)c1ccc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(C[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)s1
InChIInChI=1S/C28H29F2N5O2S.C26H22F2N4O4S.C25H24F2N6O2S/c1-35(2)13-17-7-8-22(38-17)25-24(30)21(10-18-14-3-5-15(6-4-14)23(18)28(36)37)33-27(34-25)20-12-32-26-19(20)9-16(29)11-31-26;27-13-7-15-16(10-30-23(15)29-9-13)24-31-17(8-14-11-1-3-12(4-2-11)20(14)26(35)36)21(28)22(32-24)18-5-6-19(37-18)25(33)34;1-36-25-30-10-18(32-25)21-20(27)17(7-14-11-2-4-12(5-3-11)19(14)24(34)35)31-23(33-21)16-9-29-22-15(16)6-13(26)8-28-22/h7-9,11-12,14-15,18,23H,3-6,10,13H2,1-2H3,(H,31,32)(H,36,37);5-7,9-12,14,20H,1-4,8H2,(H,29,30)(H,33,34)(H,35,36);6,8-12,14,19H,2-5,7H2,1H3,(H,28,29)(H,30,32)(H,34,35)/t14?,15?,18-,23-;11?,12?,14-,20-;11?,12?,14-,19-/m000/s1
InChIKeyOGNPQOAJLLZVJK-ZPDJDFCESA-N
MW1572.75 g/mol
LogP16.26
Rot. Bonds19

About 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-methylsulfanyl-1H-imidazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-methylsulfanyl-1H-imidazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 159987610) has the molecular formula C79H75F6N15O8S3 and a molecular weight of 1572.75 g/mol. Its IUPAC name is 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-methylsulfanyl-1H-imidazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-methylsulfanyl-1H-imidazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID159987610
Molecular FormulaC79H75F6N15O8S3
Molecular Weight1572.75 g/mol
Exact Mass1571.50
IUPAC Name5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-methylsulfanyl-1H-imidazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCN(C)Cc1ccc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(C[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)s1.CSc1ncc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(C[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)[nH]1.O=C(O)c1ccc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(C[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)s1
InChIInChI=1S/C28H29F2N5O2S.C26H22F2N4O4S.C25H24F2N6O2S/c1-35(2)13-17-7-8-22(38-17)25-24(30)21(10-18-14-3-5-15(6-4-14)23(18)28(36)37)33-27(34-25)20-12-32-26-19(20)9-16(29)11-31-26;27-13-7-15-16(10-30-23(15)29-9-13)24-31-17(8-14-11-1-3-12(4-2-11)20(14)26(35)36)21(28)22(32-24)18-5-6-19(37-18)25(33)34;1-36-25-30-10-18(32-25)21-20(27)17(7-14-11-2-4-12(5-3-11)19(14)24(34)35)31-23(33-21)16-9-29-22-15(16)6-13(26)8-28-22/h7-9,11-12,14-15,18,23H,3-6,10,13H2,1-2H3,(H,31,32)(H,36,37);5-7,9-12,14,20H,1-4,8H2,(H,29,30)(H,33,34)(H,35,36);6,8-12,14,19H,2-5,7H2,1H3,(H,28,29)(H,30,32)(H,34,35)/t14?,15?,18-,23-;11?,12?,14-,20-;11?,12?,14-,19-/m000/s1
InChIKeyOGNPQOAJLLZVJK-ZPDJDFCESA-N
XLogP16.26
TPSA344.50 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001572.75
LogP ≤ 516.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Analyze 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-methylsulfanyl-1H-imidazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-methylsulfanyl-1H-imidazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-methylsulfanyl-1H-imidazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 159987610) is 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-methylsulfanyl-1H-imidazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-methylsulfanyl-1H-imidazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-methylsulfanyl-1H-imidazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is CN(C)Cc1ccc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(C[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)s1.CSc1ncc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(C[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)[nH]1.O=C(O)c1ccc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(C[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)s1.
What is the InChIKey of 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-methylsulfanyl-1H-imidazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is OGNPQOAJLLZVJK-ZPDJDFCESA-N. The full InChI is InChI=1S/C28H29F2N5O2S.C26H22F2N4O4S.C25H24F2N6O2S/c1-35(2)13-17-7-8-22(38-17)25-24(30)21(10-18-14-3-5-15(6-4-14)23(18)28(36)37)33-27(34-25)20-12-32-26-19(20)9-16(29)11-31-26;27-13-7-15-16(10-30-23(15)29-9-13)24-31-17(8-14-11-1-3-12(4-2-11)20(14)26(35)36)21(28)22(32-24)18-5-6-19(37-18)25(33)34;1-36-25-30-10-18(32-25)21-20(27)17(7-14-11-2-4-12(5-3-11)19(14)24(34)35)31-23(33-21)16-9-29-22-15(16)6-13(26)8-28-22/h7-9,11-12,14-15,18,23H,3-6,10,13H2,1-2H3,(H,31,32)(H,36,37);5-7,9-12,14,20H,1-4,8H2,(H,29,30)(H,33,34)(H,35,36);6,8-12,14,19H,2-5,7H2,1H3,(H,28,29)(H,30,32)(H,34,35)/t14?,15?,18-,23-;11?,12?,14-,20-;11?,12?,14-,19-/m000/s1.
What are the key properties of 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-methylsulfanyl-1H-imidazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-methylsulfanyl-1H-imidazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 1572.75 g/mol, XLogP of 16.26, 19 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-methylsulfanyl-1H-imidazol-5-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 159987610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).