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

C26H22F3N5O3 — CID 118882783

IUPAC2-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NC1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)ncc2F)C1
InChIInChI=1S/C26H22F3N5O3/c27-13-8-18-19(11-30-22(18)20(28)9-13)23-31-12-21(29)24(34-23)32-14-4-3-5-15(10-14)33-25(35)16-6-1-2-7-17(16)26(36)37/h1-2,6-9,11-12,14-15,30H,3-5,10H2,(H,33,35)(H,36,37)(H,31,32,34)/t14-,15?/m0/s1
InChIKeyFIVSJGGCLHJMSU-MLCCFXAWSA-N
MW509.49 g/mol
LogP4.89
Rot. Bonds6

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

2-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid (PubChem CID 118882783) has the molecular formula C26H22F3N5O3 and a molecular weight of 509.49 g/mol. Its IUPAC name is 2-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid
PubChem CID118882783
Molecular FormulaC26H22F3N5O3
Molecular Weight509.49 g/mol
Exact Mass509.17
IUPAC Name2-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NC1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)ncc2F)C1
InChIInChI=1S/C26H22F3N5O3/c27-13-8-18-19(11-30-22(18)20(28)9-13)23-31-12-21(29)24(34-23)32-14-4-3-5-15(10-14)33-25(35)16-6-1-2-7-17(16)26(36)37/h1-2,6-9,11-12,14-15,30H,3-5,10H2,(H,33,35)(H,36,37)(H,31,32,34)/t14-,15?/m0/s1
InChIKeyFIVSJGGCLHJMSU-MLCCFXAWSA-N
XLogP4.89
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid (CID 118882783) is 2-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)NC1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)ncc2F)C1.
What is the InChIKey of 2-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid?
The InChIKey is FIVSJGGCLHJMSU-MLCCFXAWSA-N. The full InChI is InChI=1S/C26H22F3N5O3/c27-13-8-18-19(11-30-22(18)20(28)9-13)23-31-12-21(29)24(34-23)32-14-4-3-5-15(10-14)33-25(35)16-6-1-2-7-17(16)26(36)37/h1-2,6-9,11-12,14-15,30H,3-5,10H2,(H,33,35)(H,36,37)(H,31,32,34)/t14-,15?/m0/s1.
What are the key properties of 2-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid?
2-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid has a molecular weight of 509.49 g/mol, XLogP of 4.89, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid is sourced from PubChem (CID 118882783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).