tert-butyl 3-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate

C34H40ClN5O5S — CID 90412520

About tert-butyl 3-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 90412520) has the molecular formula C34H40ClN5O5S and a molecular weight of 666.24 g/mol. Its IUPAC name is tert-butyl 3-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 90412520
• Molecular Formula: C34H40ClN5O5S
• Molecular Weight: 666.24 g/mol
• Exact Mass: 665.24
• IUPAC Name: tert-butyl 3-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)n2c(C3CCN(C(=O)OC(C)(C)C)C3)cc3c(-c4nc(NCC5CCOCC5)ccc4Cl)ccnc32)cc1
• InChI: InChI=1S/C34H40ClN5O5S/c1-22-5-7-25(8-6-22)46(42,43)40-29(24-12-16-39(21-24)33(41)45-34(2,3)4)19-27-26(11-15-36-32(27)40)31-28(35)9-10-30(38-31)37-20-23-13-17-44-18-14-23/h5-11,15,19,23-24H,12-14,16-18,20-21H2,1-4H3,(H,37,38)
• InChIKey: QVGSILMFYNJKLY-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.24
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate (CID 90412520) is tert-butyl 3-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2c(C3CCN(C(=O)OC(C)(C)C)C3)cc3c(-c4nc(NCC5CCOCC5)ccc4Cl)ccnc32)cc1.

What is the InChIKey of tert-butyl 3-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is QVGSILMFYNJKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN5O5S/c1-22-5-7-25(8-6-22)46(42,43)40-29(24-12-16-39(21-24)33(41)45-34(2,3)4)19-27-26(11-15-36-32(27)40)31-28(35)9-10-30(38-31)37-20-23-13-17-44-18-14-23/h5-11,15,19,23-24H,12-14,16-18,20-21H2,1-4H3,(H,37,38).

What are the key properties of tert-butyl 3-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 3-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 666.24 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90412520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).