3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxamide

C32H31F3N8O5S2 — CID 90904199

About 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxamide

3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxamide (PubChem CID 90904199) has the molecular formula C32H31F3N8O5S2 and a molecular weight of 728.78 g/mol. Its IUPAC name is 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxamide
• PubChem CID: 90904199
• Molecular Formula: C32H31F3N8O5S2
• Molecular Weight: 728.78 g/mol
• Exact Mass: 728.18
• IUPAC Name: 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxamide
• SMILES: COc1cc2c(cc1Nc1nc(Nc3cc(C(F)(F)F)sc3C(N)=O)c3ccn(S(=O)(=O)c4ccc(C)cc4)c3n1)N(C(=O)CN(C)C)CC2
• InChI: InChI=1S/C32H31F3N8O5S2/c1-17-5-7-19(8-6-17)50(46,47)43-12-10-20-29(37-22-15-25(32(33,34)35)49-27(22)28(36)45)39-31(40-30(20)43)38-21-14-23-18(13-24(21)48-4)9-11-42(23)26(44)16-41(2)3/h5-8,10,12-15H,9,11,16H2,1-4H3,(H2,36,45)(H2,37,38,39,40)
• InChIKey: OUUZHEXAOSTROF-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 164.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.78
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxamide?

The IUPAC name of 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxamide (CID 90904199) is 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxamide.

What is the SMILES notation for 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxamide?

The canonical SMILES for 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxamide is COc1cc2c(cc1Nc1nc(Nc3cc(C(F)(F)F)sc3C(N)=O)c3ccn(S(=O)(=O)c4ccc(C)cc4)c3n1)N(C(=O)CN(C)C)CC2.

What is the InChIKey of 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxamide?

The InChIKey is OUUZHEXAOSTROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N8O5S2/c1-17-5-7-19(8-6-17)50(46,47)43-12-10-20-29(37-22-15-25(32(33,34)35)49-27(22)28(36)45)39-31(40-30(20)43)38-21-14-23-18(13-24(21)48-4)9-11-42(23)26(44)16-41(2)3/h5-8,10,12-15H,9,11,16H2,1-4H3,(H2,36,45)(H2,37,38,39,40).

What are the key properties of 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxamide?

3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxamide has a molecular weight of 728.78 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 90904199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).