5-[6-[(2-methylsulfonylethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide

C24H22F3N5O4S — CID 59394221

IUPAC5-[6-[(2-methylsulfonylethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCS(=O)(=O)CCNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C24H22F3N5O4S/c1-37(34,35)10-8-28-14-19-13-22(30-15-29-19)36-20-5-6-21-16(11-20)7-9-32(21)23(33)31-18-4-2-3-17(12-18)24(25,26)27/h2-7,9,11-13,15,28H,8,10,14H2,1H3,(H,31,33)
InChIKeyACKYYFPQAMANRX-UHFFFAOYSA-N
MW533.53 g/mol
LogP4.46
Rot. Bonds8

About 5-[6-[(2-methylsulfonylethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide

5-[6-[(2-methylsulfonylethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 59394221) has the molecular formula C24H22F3N5O4S and a molecular weight of 533.53 g/mol. Its IUPAC name is 5-[6-[(2-methylsulfonylethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

Compound Name5-[6-[(2-methylsulfonylethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
PubChem CID59394221
Molecular FormulaC24H22F3N5O4S
Molecular Weight533.53 g/mol
Exact Mass533.13
IUPAC Name5-[6-[(2-methylsulfonylethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCS(=O)(=O)CCNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C24H22F3N5O4S/c1-37(34,35)10-8-28-14-19-13-22(30-15-29-19)36-20-5-6-21-16(11-20)7-9-32(21)23(33)31-18-4-2-3-17(12-18)24(25,26)27/h2-7,9,11-13,15,28H,8,10,14H2,1H3,(H,31,33)
InChIKeyACKYYFPQAMANRX-UHFFFAOYSA-N
XLogP4.46
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.53
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[6-[[2-(2-oxopiperidin-1-yl)ethylamino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394317
5-[6-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394305
5-[[2-[(2-hydroxyethylamino)methyl]-4-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394192
N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(2-methoxyethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide
CID 59394595
5-[6-[[acetyl(pyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394774
5-[6-[[(1R)-3-acetyl-3,7-diazabicyclo[4.1.0]heptan-7-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 89056231
5-[6-[[4-(methanesulfinamido)piperidin-1-yl]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 147359804
5-[6-[(3-carbamoylpyrrolidin-1-yl)methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394341
N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
CID 46224242
5-[(2-amino-4-pyridinyl)oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 70877308
5-[2-[2-(propan-2-ylamino)ethyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394583
N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
CID 59394627

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(2-methylsulfonylethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 5-[6-[(2-methylsulfonylethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 59394221) is 5-[6-[(2-methylsulfonylethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 5-[6-[(2-methylsulfonylethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 5-[6-[(2-methylsulfonylethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is CS(=O)(=O)CCNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1.
What is the InChIKey of 5-[6-[(2-methylsulfonylethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is ACKYYFPQAMANRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O4S/c1-37(34,35)10-8-28-14-19-13-22(30-15-29-19)36-20-5-6-21-16(11-20)7-9-32(21)23(33)31-18-4-2-3-17(12-18)24(25,26)27/h2-7,9,11-13,15,28H,8,10,14H2,1H3,(H,31,33).
What are the key properties of 5-[6-[(2-methylsulfonylethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-[6-[(2-methylsulfonylethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 533.53 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(2-methylsulfonylethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 59394221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).