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

C28H27F3N6O3 — CID 59394317

IUPAC5-[6-[[2-(2-oxopiperidin-1-yl)ethylamino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESO=C1CCCCN1CCNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C28H27F3N6O3/c29-28(30,31)20-4-3-5-21(15-20)35-27(39)37-12-9-19-14-23(7-8-24(19)37)40-25-16-22(33-18-34-25)17-32-10-13-36-11-2-1-6-26(36)38/h3-5,7-9,12,14-16,18,32H,1-2,6,10-11,13,17H2,(H,35,39)
InChIKeyVCCKIVRTMFHUSQ-UHFFFAOYSA-N
MW552.56 g/mol
LogP5.42
Rot. Bonds8

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

5-[6-[[2-(2-oxopiperidin-1-yl)ethylamino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 59394317) has the molecular formula C28H27F3N6O3 and a molecular weight of 552.56 g/mol. Its IUPAC name is 5-[6-[[2-(2-oxopiperidin-1-yl)ethylamino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

Compound Name5-[6-[[2-(2-oxopiperidin-1-yl)ethylamino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
PubChem CID59394317
Molecular FormulaC28H27F3N6O3
Molecular Weight552.56 g/mol
Exact Mass552.21
IUPAC Name5-[6-[[2-(2-oxopiperidin-1-yl)ethylamino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESO=C1CCCCN1CCNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C28H27F3N6O3/c29-28(30,31)20-4-3-5-21(15-20)35-27(39)37-12-9-19-14-23(7-8-24(19)37)40-25-16-22(33-18-34-25)17-32-10-13-36-11-2-1-6-26(36)38/h3-5,7-9,12,14-16,18,32H,1-2,6,10-11,13,17H2,(H,35,39)
InChIKeyVCCKIVRTMFHUSQ-UHFFFAOYSA-N
XLogP5.42
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.56
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[6-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394305
5-[6-[(2-methylsulfonylethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394221
N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(2-oxopyrrolidin-1-yl)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide
CID 59394009
5-[[2-[(2-hydroxyethylamino)methyl]-4-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394192
5-[6-[(3-carbamoylpyrrolidin-1-yl)methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394341
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
N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(2-methoxyethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide
CID 59394595
5-[2-[2-(propan-2-ylamino)ethyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394583
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

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[2-(2-oxopiperidin-1-yl)ethylamino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 5-[6-[[2-(2-oxopiperidin-1-yl)ethylamino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 59394317) is 5-[6-[[2-(2-oxopiperidin-1-yl)ethylamino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 5-[6-[[2-(2-oxopiperidin-1-yl)ethylamino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 5-[6-[[2-(2-oxopiperidin-1-yl)ethylamino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is O=C1CCCCN1CCNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1.
What is the InChIKey of 5-[6-[[2-(2-oxopiperidin-1-yl)ethylamino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is VCCKIVRTMFHUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O3/c29-28(30,31)20-4-3-5-21(15-20)35-27(39)37-12-9-19-14-23(7-8-24(19)37)40-25-16-22(33-18-34-25)17-32-10-13-36-11-2-1-6-26(36)38/h3-5,7-9,12,14-16,18,32H,1-2,6,10-11,13,17H2,(H,35,39).
What are the key properties of 5-[6-[[2-(2-oxopiperidin-1-yl)ethylamino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-[6-[[2-(2-oxopiperidin-1-yl)ethylamino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 552.56 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[2-(2-oxopiperidin-1-yl)ethylamino]methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 59394317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).