(2S,3S)-3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-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-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylpyrazol-4-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-propan-2-ylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

C73H72F7N17O6S — CID 158049597

About (2S,3S)-3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-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-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylpyrazol-4-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-propan-2-ylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-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-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylpyrazol-4-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-propan-2-ylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 158049597) has the molecular formula C73H72F7N17O6S and a molecular weight of 1448.54 g/mol. Its IUPAC name is (2S,3S)-3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-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-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylpyrazol-4-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-propan-2-ylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-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-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylpyrazol-4-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-propan-2-ylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 158049597
• Molecular Formula: C73H72F7N17O6S
• Molecular Weight: 1448.54 g/mol
• Exact Mass: 1447.55
• IUPAC Name: (2S,3S)-3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-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-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylpyrazol-4-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-propan-2-ylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: CC(C)Sc1nc(-c2c[nH]c3ncc(F)cc23)nc(C[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c1F.Cn1cc(-c2nc(-c3[nH]nc4ncc(F)cc34)nc(C[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)cn1.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(-c2ccn(C(F)F)n2)nc(-c2c[nH]c3ncc(F)cc23)n1
• InChI: InChI=1S/C25H23F3N6O2.C24H23F2N7O2.C24H26F2N4O2S/c26-14-7-17-18(11-30-22(17)29-10-14)23-31-15(9-20(32-23)19-5-6-34(33-19)25(27)28)8-16-12-1-3-13(4-2-12)21(16)24(35)36;1-33-10-13(8-28-33)20-19(26)17(7-15-11-2-4-12(5-3-11)18(15)24(34)35)29-23(30-20)21-16-6-14(25)9-27-22(16)32-31-21;1-11(2)33-23-20(26)18(8-15-12-3-5-13(6-4-12)19(15)24(31)32)29-22(30-23)17-10-28-21-16(17)7-14(25)9-27-21/h5-7,9-13,16,21,25H,1-4,8H2,(H,29,30)(H,35,36);6,8-12,15,18H,2-5,7H2,1H3,(H,34,35)(H,27,31,32);7,9-13,15,19H,3-6,8H2,1-2H3,(H,27,28)(H,31,32)/t12?,13?,16-,21-;11?,12?,15-,18-;12?,13?,15-,19-/m000/s1
• InChIKey: FJHYBBVBNCVBIA-RDDLFLHVSA-N
• XLogP: 14.35
• TPSA: 323.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1448.54
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-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-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylpyrazol-4-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-propan-2-ylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of (2S,3S)-3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-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-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylpyrazol-4-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-propan-2-ylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 158049597) is (2S,3S)-3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-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-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylpyrazol-4-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-propan-2-ylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for (2S,3S)-3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-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-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylpyrazol-4-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-propan-2-ylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for (2S,3S)-3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-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-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylpyrazol-4-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-propan-2-ylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is CC(C)Sc1nc(-c2c[nH]c3ncc(F)cc23)nc(C[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c1F.Cn1cc(-c2nc(-c3[nH]nc4ncc(F)cc34)nc(C[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)cn1.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(-c2ccn(C(F)F)n2)nc(-c2c[nH]c3ncc(F)cc23)n1.

What is the InChIKey of (2S,3S)-3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-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-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylpyrazol-4-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-propan-2-ylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is FJHYBBVBNCVBIA-RDDLFLHVSA-N. The full InChI is InChI=1S/C25H23F3N6O2.C24H23F2N7O2.C24H26F2N4O2S/c26-14-7-17-18(11-30-22(17)29-10-14)23-31-15(9-20(32-23)19-5-6-34(33-19)25(27)28)8-16-12-1-3-13(4-2-12)21(16)24(35)36;1-33-10-13(8-28-33)20-19(26)17(7-15-11-2-4-12(5-3-11)18(15)24(34)35)29-23(30-20)21-16-6-14(25)9-27-22(16)32-31-21;1-11(2)33-23-20(26)18(8-15-12-3-5-13(6-4-12)19(15)24(31)32)29-22(30-23)17-10-28-21-16(17)7-14(25)9-27-21/h5-7,9-13,16,21,25H,1-4,8H2,(H,29,30)(H,35,36);6,8-12,15,18H,2-5,7H2,1H3,(H,34,35)(H,27,31,32);7,9-13,15,19H,3-6,8H2,1-2H3,(H,27,28)(H,31,32)/t12?,13?,16-,21-;11?,12?,15-,18-;12?,13?,15-,19-/m000/s1.

What are the key properties of (2S,3S)-3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-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-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylpyrazol-4-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-propan-2-ylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

(2S,3S)-3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-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-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylpyrazol-4-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-propan-2-ylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 1448.54 g/mol, XLogP of 14.35, 17 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-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-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylpyrazol-4-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-propan-2-ylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 158049597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).