(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-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-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-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-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

C92H97F6N17O8S3 — CID 160595288

About (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-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-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-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-[5-(morpholin-4-ylmethyl)thiophen-2-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-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-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-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-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-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 160595288) has the molecular formula C92H97F6N17O8S3 and a molecular weight of 1779.09 g/mol. Its IUPAC name is (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-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-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-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-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-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-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-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-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 160595288
• Molecular Formula: C92H97F6N17O8S3
• Molecular Weight: 1779.09 g/mol
• Exact Mass: 1777.68
• IUPAC Name: (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-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-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-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-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: CN1CCN(C(=O)c2ccc(-c3nc(-c4c[nH]c5ncc(F)cc45)nc(C[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)c3F)s2)CC1.CN1CCN(Cc2ccc(-c3nc(-c4c[nH]c5ncc(F)cc45)nc(C[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)c3F)s2)CC1.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2ccc(CN3CCOCC3)s2)c1F
• InChI: InChI=1S/C31H32F2N6O3S.C31H34F2N6O2S.C30H31F2N5O3S/c1-38-8-10-39(11-9-38)30(40)24-7-6-23(43-24)27-26(33)22(13-19-16-2-4-17(5-3-16)25(19)31(41)42)36-29(37-27)21-15-35-28-20(21)12-18(32)14-34-28;1-38-8-10-39(11-9-38)16-20-6-7-25(42-20)28-27(33)24(13-21-17-2-4-18(5-3-17)26(21)31(40)41)36-30(37-28)23-15-35-29-22(23)12-19(32)14-34-29;31-18-11-21-22(14-34-28(21)33-13-18)29-35-23(12-20-16-1-3-17(4-2-16)25(20)30(38)39)26(32)27(36-29)24-6-5-19(41-24)15-37-7-9-40-10-8-37/h6-7,12,14-17,19,25H,2-5,8-11,13H2,1H3,(H,34,35)(H,41,42);6-7,12,14-15,17-18,21,26H,2-5,8-11,13,16H2,1H3,(H,34,35)(H,40,41);5-6,11,13-14,16-17,20,25H,1-4,7-10,12,15H2,(H,33,34)(H,38,39)/t16?,17?,19-,25-;17?,18?,21-,26-;16?,17?,20-,25-/m000/s1
• InChIKey: RDNWUSWHVCRXIO-ITEPVDDNSA-N
• XLogP: 16.09
• TPSA: 317.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1779.09
LogP ≤ 5	16.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-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-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-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-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-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-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-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-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 160595288) is (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-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-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-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-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-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-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-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-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-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-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-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-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is CN1CCN(C(=O)c2ccc(-c3nc(-c4c[nH]c5ncc(F)cc45)nc(C[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)c3F)s2)CC1.CN1CCN(Cc2ccc(-c3nc(-c4c[nH]c5ncc(F)cc45)nc(C[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)c3F)s2)CC1.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2ccc(CN3CCOCC3)s2)c1F.

What is the InChIKey of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-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-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-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-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is RDNWUSWHVCRXIO-ITEPVDDNSA-N. The full InChI is InChI=1S/C31H32F2N6O3S.C31H34F2N6O2S.C30H31F2N5O3S/c1-38-8-10-39(11-9-38)30(40)24-7-6-23(43-24)27-26(33)22(13-19-16-2-4-17(5-3-16)25(19)31(41)42)36-29(37-27)21-15-35-28-20(21)12-18(32)14-34-28;1-38-8-10-39(11-9-38)16-20-6-7-25(42-20)28-27(33)24(13-21-17-2-4-18(5-3-17)26(21)31(40)41)36-30(37-28)23-15-35-29-22(23)12-19(32)14-34-29;31-18-11-21-22(14-34-28(21)33-13-18)29-35-23(12-20-16-1-3-17(4-2-16)25(20)30(38)39)26(32)27(36-29)24-6-5-19(41-24)15-37-7-9-40-10-8-37/h6-7,12,14-17,19,25H,2-5,8-11,13H2,1H3,(H,34,35)(H,41,42);6-7,12,14-15,17-18,21,26H,2-5,8-11,13,16H2,1H3,(H,34,35)(H,40,41);5-6,11,13-14,16-17,20,25H,1-4,7-10,12,15H2,(H,33,34)(H,38,39)/t16?,17?,19-,25-;17?,18?,21-,26-;16?,17?,20-,25-/m000/s1.

What are the key properties of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-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-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-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-[5-(morpholin-4-ylmethyl)thiophen-2-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-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-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-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-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-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 1779.09 g/mol, XLogP of 16.09, 20 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-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-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-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-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 160595288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).