N-[(1S,3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide

C35H36FN7O3S — CID 141482248

About N-[(1S,3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide

N-[(1S,3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide (PubChem CID 141482248) has the molecular formula C35H36FN7O3S and a molecular weight of 653.78 g/mol. Its IUPAC name is N-[(1S,3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
• PubChem CID: 141482248
• Molecular Formula: C35H36FN7O3S
• Molecular Weight: 653.78 g/mol
• Exact Mass: 653.26
• IUPAC Name: N-[(1S,3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@@H]4CCC[C@H](NC(=O)N5CCCC5)C4)cc(-c4ccccc4)n3)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C35H36FN7O3S/c1-23-12-14-28(15-13-23)47(45,46)43-22-30(29-18-25(36)21-37-34(29)43)33-40-31(24-8-3-2-4-9-24)20-32(41-33)38-26-10-7-11-27(19-26)39-35(44)42-16-5-6-17-42/h2-4,8-9,12-15,18,20-22,26-27H,5-7,10-11,16-17,19H2,1H3,(H,39,44)(H,38,40,41)/t26-,27+/m1/s1
• InChIKey: WBZFDIMUHHAORT-SXOMAYOGSA-N
• XLogP: 6.37
• TPSA: 122.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.78
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide?

The IUPAC name of N-[(1S,3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide (CID 141482248) is N-[(1S,3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide.

What is the SMILES notation for N-[(1S,3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide?

The canonical SMILES for N-[(1S,3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide is Cc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@@H]4CCC[C@H](NC(=O)N5CCCC5)C4)cc(-c4ccccc4)n3)c3cc(F)cnc32)cc1.

What is the InChIKey of N-[(1S,3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide?

The InChIKey is WBZFDIMUHHAORT-SXOMAYOGSA-N. The full InChI is InChI=1S/C35H36FN7O3S/c1-23-12-14-28(15-13-23)47(45,46)43-22-30(29-18-25(36)21-37-34(29)43)33-40-31(24-8-3-2-4-9-24)20-32(41-33)38-26-10-7-11-27(19-26)39-35(44)42-16-5-6-17-42/h2-4,8-9,12-15,18,20-22,26-27H,5-7,10-11,16-17,19H2,1H3,(H,39,44)(H,38,40,41)/t26-,27+/m1/s1.

What are the key properties of N-[(1S,3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide?

N-[(1S,3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide has a molecular weight of 653.78 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 141482248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).