2-[[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid

C33H28F3N5O5S — CID 118882587

IUPAC2-[[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5ccccc5C(=O)O)C4)n3)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C33H28F3N5O5S/c1-18-9-11-22(12-10-18)47(45,46)41-17-26(25-13-19(34)14-27(35)29(25)41)30-37-16-28(36)31(40-30)38-20-5-4-6-21(15-20)39-32(42)23-7-2-3-8-24(23)33(43)44/h2-3,7-14,16-17,20-21H,4-6,15H2,1H3,(H,39,42)(H,43,44)(H,37,38,40)/t20-,21+/m0/s1
InChIKeyWMEUKUAEIAWORG-LEWJYISDSA-N
MW663.68 g/mol
LogP5.91
Rot. Bonds8

About 2-[[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid

2-[[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid (PubChem CID 118882587) has the molecular formula C33H28F3N5O5S and a molecular weight of 663.68 g/mol. Its IUPAC name is 2-[[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid
PubChem CID118882587
Molecular FormulaC33H28F3N5O5S
Molecular Weight663.68 g/mol
Exact Mass663.18
IUPAC Name2-[[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5ccccc5C(=O)O)C4)n3)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C33H28F3N5O5S/c1-18-9-11-22(12-10-18)47(45,46)41-17-26(25-13-19(34)14-27(35)29(25)41)30-37-16-28(36)31(40-30)38-20-5-4-6-21(15-20)39-32(42)23-7-2-3-8-24(23)33(43)44/h2-3,7-14,16-17,20-21H,4-6,15H2,1H3,(H,39,42)(H,43,44)(H,37,38,40)/t20-,21+/m0/s1
InChIKeyWMEUKUAEIAWORG-LEWJYISDSA-N
XLogP5.91
TPSA143.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.68
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid (CID 118882587) is 2-[[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5ccccc5C(=O)O)C4)n3)c3cc(F)cc(F)c32)cc1.
What is the InChIKey of 2-[[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid?
The InChIKey is WMEUKUAEIAWORG-LEWJYISDSA-N. The full InChI is InChI=1S/C33H28F3N5O5S/c1-18-9-11-22(12-10-18)47(45,46)41-17-26(25-13-19(34)14-27(35)29(25)41)30-37-16-28(36)31(40-30)38-20-5-4-6-21(15-20)39-32(42)23-7-2-3-8-24(23)33(43)44/h2-3,7-14,16-17,20-21H,4-6,15H2,1H3,(H,39,42)(H,43,44)(H,37,38,40)/t20-,21+/m0/s1.
What are the key properties of 2-[[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid?
2-[[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid has a molecular weight of 663.68 g/mol, XLogP of 5.91, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid is sourced from PubChem (CID 118882587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).