tert-butyl N-[6-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-4-ylcarbamate

C35H37FN6O6S2 — CID 123201133

About tert-butyl N-[6-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-4-ylcarbamate

tert-butyl N-[6-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-4-ylcarbamate (PubChem CID 123201133) has the molecular formula C35H37FN6O6S2 and a molecular weight of 720.85 g/mol. Its IUPAC name is tert-butyl N-[6-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-4-ylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-4-ylcarbamate
• PubChem CID: 123201133
• Molecular Formula: C35H37FN6O6S2
• Molecular Weight: 720.85 g/mol
• Exact Mass: 720.22
• IUPAC Name: tert-butyl N-[6-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-4-ylcarbamate
• SMILES: Cc1ccc(S(=O)(=O)c2cc(-c3ccccc3F)nc3c(-c4cc(N(C(=O)OC(C)(C)C)C5CCNCC5)nc(S(C)(=O)=O)n4)c[nH]c23)cc1
• InChI: InChI=1S/C35H37FN6O6S2/c1-21-10-12-23(13-11-21)50(46,47)29-18-27(24-8-6-7-9-26(24)36)39-31-25(20-38-32(29)31)28-19-30(41-33(40-28)49(5,44)45)42(22-14-16-37-17-15-22)34(43)48-35(2,3)4/h6-13,18-20,22,37-38H,14-17H2,1-5H3
• InChIKey: OKDFKNGSQBTYCH-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 164.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.85
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-4-ylcarbamate?

The IUPAC name of tert-butyl N-[6-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-4-ylcarbamate (CID 123201133) is tert-butyl N-[6-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-4-ylcarbamate.

What is the SMILES notation for tert-butyl N-[6-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-4-ylcarbamate?

The canonical SMILES for tert-butyl N-[6-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-4-ylcarbamate is Cc1ccc(S(=O)(=O)c2cc(-c3ccccc3F)nc3c(-c4cc(N(C(=O)OC(C)(C)C)C5CCNCC5)nc(S(C)(=O)=O)n4)c[nH]c23)cc1.

What is the InChIKey of tert-butyl N-[6-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-4-ylcarbamate?

The InChIKey is OKDFKNGSQBTYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN6O6S2/c1-21-10-12-23(13-11-21)50(46,47)29-18-27(24-8-6-7-9-26(24)36)39-31-25(20-38-32(29)31)28-19-30(41-33(40-28)49(5,44)45)42(22-14-16-37-17-15-22)34(43)48-35(2,3)4/h6-13,18-20,22,37-38H,14-17H2,1-5H3.

What are the key properties of tert-butyl N-[6-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-4-ylcarbamate?

tert-butyl N-[6-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-4-ylcarbamate has a molecular weight of 720.85 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-4-ylcarbamate is sourced from PubChem (CID 123201133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).