5-[6-(2-methylpropanoylamino)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide

C28H29F3N6O4 — CID 59596389

IUPAC5-[6-(2-methylpropanoylamino)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
SMILESCC(C)C(=O)Nc1cc(Oc2ccc3c(c2)CCN3C(=O)Nc2ccc(N3CCOCC3)c(C(F)(F)F)c2)ncn1
InChIInChI=1S/C28H29F3N6O4/c1-17(2)26(38)35-24-15-25(33-16-32-24)41-20-4-6-22-18(13-20)7-8-37(22)27(39)34-19-3-5-23(21(14-19)28(29,30)31)36-9-11-40-12-10-36/h3-6,13-17H,7-12H2,1-2H3,(H,34,39)(H,32,33,35,38)
InChIKeyAVGQLEWCSRDFNL-UHFFFAOYSA-N
MW570.57 g/mol
LogP5.31
Rot. Bonds6

About 5-[6-(2-methylpropanoylamino)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide

5-[6-(2-methylpropanoylamino)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide (PubChem CID 59596389) has the molecular formula C28H29F3N6O4 and a molecular weight of 570.57 g/mol. Its IUPAC name is 5-[6-(2-methylpropanoylamino)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide.

Molecular Properties

Compound Name5-[6-(2-methylpropanoylamino)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
PubChem CID59596389
Molecular FormulaC28H29F3N6O4
Molecular Weight570.57 g/mol
Exact Mass570.22
IUPAC Name5-[6-(2-methylpropanoylamino)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
SMILESCC(C)C(=O)Nc1cc(Oc2ccc3c(c2)CCN3C(=O)Nc2ccc(N3CCOCC3)c(C(F)(F)F)c2)ncn1
InChIInChI=1S/C28H29F3N6O4/c1-17(2)26(38)35-24-15-25(33-16-32-24)41-20-4-6-22-18(13-20)7-8-37(22)27(39)34-19-3-5-23(21(14-19)28(29,30)31)36-9-11-40-12-10-36/h3-6,13-17H,7-12H2,1-2H3,(H,34,39)(H,32,33,35,38)
InChIKeyAVGQLEWCSRDFNL-UHFFFAOYSA-N
XLogP5.31
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.57
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-methylpropanoylamino)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
The IUPAC name of 5-[6-(2-methylpropanoylamino)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide (CID 59596389) is 5-[6-(2-methylpropanoylamino)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide.
What is the SMILES notation for 5-[6-(2-methylpropanoylamino)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
The canonical SMILES for 5-[6-(2-methylpropanoylamino)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide is CC(C)C(=O)Nc1cc(Oc2ccc3c(c2)CCN3C(=O)Nc2ccc(N3CCOCC3)c(C(F)(F)F)c2)ncn1.
What is the InChIKey of 5-[6-(2-methylpropanoylamino)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
The InChIKey is AVGQLEWCSRDFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O4/c1-17(2)26(38)35-24-15-25(33-16-32-24)41-20-4-6-22-18(13-20)7-8-37(22)27(39)34-19-3-5-23(21(14-19)28(29,30)31)36-9-11-40-12-10-36/h3-6,13-17H,7-12H2,1-2H3,(H,34,39)(H,32,33,35,38).
What are the key properties of 5-[6-(2-methylpropanoylamino)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
5-[6-(2-methylpropanoylamino)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide has a molecular weight of 570.57 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-methylpropanoylamino)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 59596389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).