5-[2-[[[2-(2,3-dihydro-1H-indol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-N-ethylsulfonylanilino]pentanoic acid

C27H31F3N6O4S — CID 134149369

IUPAC5-[2-[[[2-(2,3-dihydro-1H-indol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-N-ethylsulfonylanilino]pentanoic acid
SMILESCCS(=O)(=O)N(CCCCC(=O)O)c1ccccc1CNc1nc(Nc2ccc3c(c2)CCN3)ncc1C(F)(F)F
InChIInChI=1S/C27H31F3N6O4S/c1-2-41(39,40)36(14-6-5-9-24(37)38)23-8-4-3-7-19(23)16-32-25-21(27(28,29)30)17-33-26(35-25)34-20-10-11-22-18(15-20)12-13-31-22/h3-4,7-8,10-11,15,17,31H,2,5-6,9,12-14,16H2,1H3,(H,37,38)(H2,32,33,34,35)
InChIKeyRVULLEYKHMQYRU-UHFFFAOYSA-N
MW592.64 g/mol
LogP5.23
Rot. Bonds13

About 5-[2-[[[2-(2,3-dihydro-1H-indol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-N-ethylsulfonylanilino]pentanoic acid

5-[2-[[[2-(2,3-dihydro-1H-indol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-N-ethylsulfonylanilino]pentanoic acid (PubChem CID 134149369) has the molecular formula C27H31F3N6O4S and a molecular weight of 592.64 g/mol. Its IUPAC name is 5-[2-[[[2-(2,3-dihydro-1H-indol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-N-ethylsulfonylanilino]pentanoic acid.

Molecular Properties

Compound Name5-[2-[[[2-(2,3-dihydro-1H-indol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-N-ethylsulfonylanilino]pentanoic acid
PubChem CID134149369
Molecular FormulaC27H31F3N6O4S
Molecular Weight592.64 g/mol
Exact Mass592.21
IUPAC Name5-[2-[[[2-(2,3-dihydro-1H-indol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-N-ethylsulfonylanilino]pentanoic acid
SMILESCCS(=O)(=O)N(CCCCC(=O)O)c1ccccc1CNc1nc(Nc2ccc3c(c2)CCN3)ncc1C(F)(F)F
InChIInChI=1S/C27H31F3N6O4S/c1-2-41(39,40)36(14-6-5-9-24(37)38)23-8-4-3-7-19(23)16-32-25-21(27(28,29)30)17-33-26(35-25)34-20-10-11-22-18(15-20)12-13-31-22/h3-4,7-8,10-11,15,17,31H,2,5-6,9,12-14,16H2,1H3,(H,37,38)(H2,32,33,34,35)
InChIKeyRVULLEYKHMQYRU-UHFFFAOYSA-N
XLogP5.23
TPSA136.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.64
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[[2-(2,3-dihydro-1H-indol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-N-ethylsulfonylanilino]pentanoic acid?
The IUPAC name of 5-[2-[[[2-(2,3-dihydro-1H-indol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-N-ethylsulfonylanilino]pentanoic acid (CID 134149369) is 5-[2-[[[2-(2,3-dihydro-1H-indol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-N-ethylsulfonylanilino]pentanoic acid.
What is the SMILES notation for 5-[2-[[[2-(2,3-dihydro-1H-indol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-N-ethylsulfonylanilino]pentanoic acid?
The canonical SMILES for 5-[2-[[[2-(2,3-dihydro-1H-indol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-N-ethylsulfonylanilino]pentanoic acid is CCS(=O)(=O)N(CCCCC(=O)O)c1ccccc1CNc1nc(Nc2ccc3c(c2)CCN3)ncc1C(F)(F)F.
What is the InChIKey of 5-[2-[[[2-(2,3-dihydro-1H-indol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-N-ethylsulfonylanilino]pentanoic acid?
The InChIKey is RVULLEYKHMQYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O4S/c1-2-41(39,40)36(14-6-5-9-24(37)38)23-8-4-3-7-19(23)16-32-25-21(27(28,29)30)17-33-26(35-25)34-20-10-11-22-18(15-20)12-13-31-22/h3-4,7-8,10-11,15,17,31H,2,5-6,9,12-14,16H2,1H3,(H,37,38)(H2,32,33,34,35).
What are the key properties of 5-[2-[[[2-(2,3-dihydro-1H-indol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-N-ethylsulfonylanilino]pentanoic acid?
5-[2-[[[2-(2,3-dihydro-1H-indol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-N-ethylsulfonylanilino]pentanoic acid has a molecular weight of 592.64 g/mol, XLogP of 5.23, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[[2-(2,3-dihydro-1H-indol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-N-ethylsulfonylanilino]pentanoic acid is sourced from PubChem (CID 134149369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).