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

C35H33FN8O3S — CID 141482239

IUPACN-[(1S,3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@@H]4CCC[C@H](NC(=O)c5cn(C)cn5)C4)cc(-c4ccccc4)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C35H33FN8O3S/c1-22-11-13-27(14-12-22)48(46,47)44-19-29(28-15-24(36)18-37-34(28)44)33-41-30(23-7-4-3-5-8-23)17-32(42-33)39-25-9-6-10-26(16-25)40-35(45)31-20-43(2)21-38-31/h3-5,7-8,11-15,17-21,25-26H,6,9-10,16H2,1-2H3,(H,40,45)(H,39,41,42)/t25-,26+/m1/s1
InChIKeyUABJZTHNNAKKRR-FTJBHMTQSA-N
MW664.77 g/mol
LogP5.73
Rot. Bonds8

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

N-[(1S,3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide (PubChem CID 141482239) has the molecular formula C35H33FN8O3S and a molecular weight of 664.77 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]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
PubChem CID141482239
Molecular FormulaC35H33FN8O3S
Molecular Weight664.77 g/mol
Exact Mass664.24
IUPAC NameN-[(1S,3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@@H]4CCC[C@H](NC(=O)c5cn(C)cn5)C4)cc(-c4ccccc4)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C35H33FN8O3S/c1-22-11-13-27(14-12-22)48(46,47)44-19-29(28-15-24(36)18-37-34(28)44)33-41-30(23-7-4-3-5-8-23)17-32(42-33)39-25-9-6-10-26(16-25)40-35(45)31-20-43(2)21-38-31/h3-5,7-8,11-15,17-21,25-26H,6,9-10,16H2,1-2H3,(H,40,45)(H,39,41,42)/t25-,26+/m1/s1
InChIKeyUABJZTHNNAKKRR-FTJBHMTQSA-N
XLogP5.73
TPSA136.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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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]-1-methylimidazole-4-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]-1-methylimidazole-4-carboxamide (CID 141482239) is N-[(1S,3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-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]-1-methylimidazole-4-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]-1-methylimidazole-4-carboxamide is Cc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@@H]4CCC[C@H](NC(=O)c5cn(C)cn5)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]-1-methylimidazole-4-carboxamide?
The InChIKey is UABJZTHNNAKKRR-FTJBHMTQSA-N. The full InChI is InChI=1S/C35H33FN8O3S/c1-22-11-13-27(14-12-22)48(46,47)44-19-29(28-15-24(36)18-37-34(28)44)33-41-30(23-7-4-3-5-8-23)17-32(42-33)39-25-9-6-10-26(16-25)40-35(45)31-20-43(2)21-38-31/h3-5,7-8,11-15,17-21,25-26H,6,9-10,16H2,1-2H3,(H,40,45)(H,39,41,42)/t25-,26+/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]-1-methylimidazole-4-carboxamide?
N-[(1S,3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide has a molecular weight of 664.77 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 141482239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).