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

C102H97F8N25O10S3 — CID 165084299

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

5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-(1-cyclopropylpyrazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-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]amino]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]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 165084299) has the molecular formula C102H97F8N25O10S3 and a molecular weight of 2081.25 g/mol. Its IUPAC name is 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-(1-cyclopropylpyrazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-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]amino]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]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-(1-cyclopropylpyrazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-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]amino]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]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 165084299
• Molecular Formula: C102H97F8N25O10S3
• Molecular Weight: 2081.25 g/mol
• Exact Mass: 2079.69
• IUPAC Name: 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-(1-cyclopropylpyrazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-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]amino]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]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: CN(C)Cc1ccc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)s1.CSc1ncc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)[nH]1.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2cnn(C3CC3)c2)c1F.O=C(O)c1ccc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)s1
• InChI: InChI=1S/C27H28F2N6O2S.C26H25F2N7O2.C25H21F2N5O4S.C24H23F2N7O2S/c1-35(2)12-16-7-8-19(38-16)23-21(29)26(32-22-14-5-3-13(4-6-14)20(22)27(36)37)34-25(33-23)18-11-31-24-17(18)9-15(28)10-30-24;27-15-7-17-18(10-30-23(17)29-9-15)24-33-22(14-8-31-35(11-14)16-5-6-16)20(28)25(34-24)32-21-13-3-1-12(2-4-13)19(21)26(36)37;26-12-7-13-14(9-29-21(13)28-8-12)22-31-20(15-5-6-16(37-15)24(33)34)18(27)23(32-22)30-19-11-3-1-10(2-4-11)17(19)25(35)36;1-36-24-29-9-15(30-24)19-17(26)22(31-18-11-4-2-10(3-5-11)16(18)23(34)35)33-21(32-19)14-8-28-20-13(14)6-12(25)7-27-20/h7-11,13-14,20,22H,3-6,12H2,1-2H3,(H,30,31)(H,36,37)(H,32,33,34);7-13,16,19,21H,1-6H2,(H,29,30)(H,36,37)(H,32,33,34);5-11,17,19H,1-4H2,(H,28,29)(H,33,34)(H,35,36)(H,30,31,32);6-11,16,18H,2-5H2,1H3,(H,27,28)(H,29,30)(H,34,35)(H,31,32,33)/t13?,14?,20-,22-;12?,13?,19-,21-;10?,11?,17-,19-;10?,11?,16-,18-/m0000/s1
• InChIKey: VPZQCDCKXZQBAZ-NOLOGLQWSA-N
• XLogP: 19.92
• TPSA: 502.20 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2081.25
LogP ≤ 5	19.92
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-(1-cyclopropylpyrazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-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]amino]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]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-(1-cyclopropylpyrazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-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]amino]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]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 165084299) is 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-(1-cyclopropylpyrazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-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]amino]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]amino]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]amino]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-(1-cyclopropylpyrazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-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]amino]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]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-(1-cyclopropylpyrazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-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]amino]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]amino]bicyclo[2.2.2]octane-2-carboxylic acid is CN(C)Cc1ccc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)s1.CSc1ncc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)[nH]1.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2cnn(C3CC3)c2)c1F.O=C(O)c1ccc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(N[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]amino]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-(1-cyclopropylpyrazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-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]amino]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]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is VPZQCDCKXZQBAZ-NOLOGLQWSA-N. The full InChI is InChI=1S/C27H28F2N6O2S.C26H25F2N7O2.C25H21F2N5O4S.C24H23F2N7O2S/c1-35(2)12-16-7-8-19(38-16)23-21(29)26(32-22-14-5-3-13(4-6-14)20(22)27(36)37)34-25(33-23)18-11-31-24-17(18)9-15(28)10-30-24;27-15-7-17-18(10-30-23(17)29-9-15)24-33-22(14-8-31-35(11-14)16-5-6-16)20(28)25(34-24)32-21-13-3-1-12(2-4-13)19(21)26(36)37;26-12-7-13-14(9-29-21(13)28-8-12)22-31-20(15-5-6-16(37-15)24(33)34)18(27)23(32-22)30-19-11-3-1-10(2-4-11)17(19)25(35)36;1-36-24-29-9-15(30-24)19-17(26)22(31-18-11-4-2-10(3-5-11)16(18)23(34)35)33-21(32-19)14-8-28-20-13(14)6-12(25)7-27-20/h7-11,13-14,20,22H,3-6,12H2,1-2H3,(H,30,31)(H,36,37)(H,32,33,34);7-13,16,19,21H,1-6H2,(H,29,30)(H,36,37)(H,32,33,34);5-11,17,19H,1-4H2,(H,28,29)(H,33,34)(H,35,36)(H,30,31,32);6-11,16,18H,2-5H2,1H3,(H,27,28)(H,29,30)(H,34,35)(H,31,32,33)/t13?,14?,20-,22-;12?,13?,19-,21-;10?,11?,17-,19-;10?,11?,16-,18-/m0000/s1.

What are the key properties of 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-(1-cyclopropylpyrazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-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]amino]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]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-(1-cyclopropylpyrazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-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]amino]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]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 2081.25 g/mol, XLogP of 19.92, 25 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-(1-cyclopropylpyrazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-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]amino]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]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 165084299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).