tert-butyl N-[(2S)-1-anilino-3-[3-fluoro-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate

C34H33FN4O6S — CID 135273360

About tert-butyl N-[(2S)-1-anilino-3-[3-fluoro-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-anilino-3-[3-fluoro-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate (PubChem CID 135273360) has the molecular formula C34H33FN4O6S and a molecular weight of 644.73 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-anilino-3-[3-fluoro-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-anilino-3-[3-fluoro-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 135273360
• Molecular Formula: C34H33FN4O6S
• Molecular Weight: 644.73 g/mol
• Exact Mass: 644.21
• IUPAC Name: tert-butyl N-[(2S)-1-anilino-3-[3-fluoro-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(Oc4ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc5ccccc5)cc4F)ccnc32)cc1
• InChI: InChI=1S/C34H33FN4O6S/c1-22-10-13-25(14-11-22)46(42,43)39-19-17-26-29(16-18-36-31(26)39)44-30-15-12-23(20-27(30)35)21-28(38-33(41)45-34(2,3)4)32(40)37-24-8-6-5-7-9-24/h5-20,28H,21H2,1-4H3,(H,37,40)(H,38,41)/t28-/m0/s1
• InChIKey: OXFPYQKEUBZWBA-NDEPHWFRSA-N
• XLogP: 6.59
• TPSA: 128.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.73
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-anilino-3-[3-fluoro-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-anilino-3-[3-fluoro-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate (CID 135273360) is tert-butyl N-[(2S)-1-anilino-3-[3-fluoro-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-anilino-3-[3-fluoro-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-anilino-3-[3-fluoro-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate is Cc1ccc(S(=O)(=O)n2ccc3c(Oc4ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc5ccccc5)cc4F)ccnc32)cc1.

What is the InChIKey of tert-butyl N-[(2S)-1-anilino-3-[3-fluoro-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate?

The InChIKey is OXFPYQKEUBZWBA-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H33FN4O6S/c1-22-10-13-25(14-11-22)46(42,43)39-19-17-26-29(16-18-36-31(26)39)44-30-15-12-23(20-27(30)35)21-28(38-33(41)45-34(2,3)4)32(40)37-24-8-6-5-7-9-24/h5-20,28H,21H2,1-4H3,(H,37,40)(H,38,41)/t28-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-anilino-3-[3-fluoro-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-anilino-3-[3-fluoro-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 644.73 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-anilino-3-[3-fluoro-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 135273360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).