(2S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate

C46H42Cl2F2N10O4 — CID 157214893

About (2S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate

(2S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 157214893) has the molecular formula C46H42Cl2F2N10O4 and a molecular weight of 907.81 g/mol. Its IUPAC name is (2S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: (2S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 157214893
• Molecular Formula: C46H42Cl2F2N10O4
• Molecular Weight: 907.81 g/mol
• Exact Mass: 906.27
• IUPAC Name: (2S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate
• SMILES: CCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1n1cc(F)c2cnc(-c3c[nH]c4ncc(Cl)cc34)nc21.O=C(O)[C@H]1C2CCC(CC2)C1n1cc(F)c2cnc(-c3c[nH]c4ncc(Cl)cc34)nc21
• InChI: InChI=1S/C24H23ClFN5O2.C22H19ClFN5O2/c1-2-33-24(32)19-12-3-5-13(6-4-12)20(19)31-11-18(26)17-10-29-22(30-23(17)31)16-9-28-21-15(16)7-14(25)8-27-21;23-12-5-13-14(7-26-19(13)25-6-12)20-27-8-15-16(24)9-29(21(15)28-20)18-11-3-1-10(2-4-11)17(18)22(30)31/h7-13,19-20H,2-6H2,1H3,(H,27,28);5-11,17-18H,1-4H2,(H,25,26)(H,30,31)/t12?,13?,19-,20-;10?,11?,17-,18?/m00/s1
• InChIKey: ASHMLIPIMLJHLU-RHPKJTKBSA-N
• XLogP: 10.14
• TPSA: 182.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.81
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of (2S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate (CID 157214893) is (2S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate.

What is the SMILES notation for (2S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate?

The canonical SMILES for (2S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1n1cc(F)c2cnc(-c3c[nH]c4ncc(Cl)cc34)nc21.O=C(O)[C@H]1C2CCC(CC2)C1n1cc(F)c2cnc(-c3c[nH]c4ncc(Cl)cc34)nc21.

What is the InChIKey of (2S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate?

The InChIKey is ASHMLIPIMLJHLU-RHPKJTKBSA-N. The full InChI is InChI=1S/C24H23ClFN5O2.C22H19ClFN5O2/c1-2-33-24(32)19-12-3-5-13(6-4-12)20(19)31-11-18(26)17-10-29-22(30-23(17)31)16-9-28-21-15(16)7-14(25)8-27-21;23-12-5-13-14(7-26-19(13)25-6-12)20-27-8-15-16(24)9-29(21(15)28-20)18-11-3-1-10(2-4-11)17(18)22(30)31/h7-13,19-20H,2-6H2,1H3,(H,27,28);5-11,17-18H,1-4H2,(H,25,26)(H,30,31)/t12?,13?,19-,20-;10?,11?,17-,18?/m00/s1.

What are the key properties of (2S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate?

(2S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 907.81 g/mol, XLogP of 10.14, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid;ethyl (2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 157214893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).