tert-butyl 4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-1-carboxylate

C29H35FN4O5S — CID 118897201

About tert-butyl 4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-1-carboxylate (PubChem CID 118897201) has the molecular formula C29H35FN4O5S and a molecular weight of 570.69 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-1-carboxylate
• PubChem CID: 118897201
• Molecular Formula: C29H35FN4O5S
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.23
• IUPAC Name: tert-butyl 4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-1-carboxylate
• SMILES: COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(=O)(=O)C4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc12
• InChI: InChI=1S/C29H35FN4O5S/c1-29(2,3)39-28(35)33-13-10-21(11-14-33)40(36,37)34-15-8-19(9-16-34)25-18-24-22(7-12-31-27(24)32-25)23-17-20(30)5-6-26(23)38-4/h5-8,12,17-18,21H,9-11,13-16H2,1-4H3,(H,31,32)
• InChIKey: OFECGWYDDAJCAU-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 104.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-1-carboxylate (CID 118897201) is tert-butyl 4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-1-carboxylate is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(=O)(=O)C4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc12.

What is the InChIKey of tert-butyl 4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-1-carboxylate?

The InChIKey is OFECGWYDDAJCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O5S/c1-29(2,3)39-28(35)33-13-10-21(11-14-33)40(36,37)34-15-8-19(9-16-34)25-18-24-22(7-12-31-27(24)32-25)23-17-20(30)5-6-26(23)38-4/h5-8,12,17-18,21H,9-11,13-16H2,1-4H3,(H,31,32).

What are the key properties of tert-butyl 4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-1-carboxylate?

tert-butyl 4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-1-carboxylate has a molecular weight of 570.69 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-1-carboxylate is sourced from PubChem (CID 118897201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).