ethyl (2S,3S)-3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-cyclopropyl-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate

C34H33ClFN5O4S — CID 170698767

About ethyl (2S,3S)-3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-cyclopropyl-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate

ethyl (2S,3S)-3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-cyclopropyl-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 170698767) has the molecular formula C34H33ClFN5O4S and a molecular weight of 662.19 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-cyclopropyl-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,3S)-3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-cyclopropyl-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 170698767
• Molecular Formula: C34H33ClFN5O4S
• Molecular Weight: 662.19 g/mol
• Exact Mass: 661.19
• IUPAC Name: ethyl (2S,3S)-3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-cyclopropyl-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)c2c(C3CC3)nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)nc21
• InChI: InChI=1S/C34H33ClFN5O4S/c1-3-45-34(42)27-19-6-10-21(11-7-19)30(27)40-17-26(36)28-29(20-8-9-20)38-31(39-33(28)40)25-16-41(32-24(25)14-22(35)15-37-32)46(43,44)23-12-4-18(2)5-13-23/h4-5,12-17,19-21,27,30H,3,6-11H2,1-2H3/t19?,21?,27-,30-/m0/s1
• InChIKey: VPLYOJBIFLDIEI-RTOCWAAFSA-N
• XLogP: 7.20
• TPSA: 108.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.19
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-cyclopropyl-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of ethyl (2S,3S)-3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-cyclopropyl-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate (CID 170698767) is ethyl (2S,3S)-3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-cyclopropyl-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate.

What is the SMILES notation for ethyl (2S,3S)-3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-cyclopropyl-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate?

The canonical SMILES for ethyl (2S,3S)-3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-cyclopropyl-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)c2c(C3CC3)nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)nc21.

What is the InChIKey of ethyl (2S,3S)-3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-cyclopropyl-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate?

The InChIKey is VPLYOJBIFLDIEI-RTOCWAAFSA-N. The full InChI is InChI=1S/C34H33ClFN5O4S/c1-3-45-34(42)27-19-6-10-21(11-7-19)30(27)40-17-26(36)28-29(20-8-9-20)38-31(39-33(28)40)25-16-41(32-24(25)14-22(35)15-37-32)46(43,44)23-12-4-18(2)5-13-23/h4-5,12-17,19-21,27,30H,3,6-11H2,1-2H3/t19?,21?,27-,30-/m0/s1.

What are the key properties of ethyl (2S,3S)-3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-cyclopropyl-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate?

ethyl (2S,3S)-3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-cyclopropyl-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 662.19 g/mol, XLogP of 7.20, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3S)-3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-cyclopropyl-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 170698767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).