N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(2-methoxyethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide

C24H21F4N5O3 — CID 59394595

IUPACN-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(2-methoxyethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide
SMILESCOCCNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C24H21F4N5O3/c1-35-9-7-29-13-17-12-22(31-14-30-17)36-18-3-5-21-15(10-18)6-8-33(21)23(34)32-16-2-4-20(25)19(11-16)24(26,27)28/h2-6,8,10-12,14,29H,7,9,13H2,1H3,(H,32,34)
InChIKeyRQEGUYQOASOZOH-UHFFFAOYSA-N
MW503.46 g/mol
LogP5.20
Rot. Bonds8

About N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(2-methoxyethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide

N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(2-methoxyethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide (PubChem CID 59394595) has the molecular formula C24H21F4N5O3 and a molecular weight of 503.46 g/mol. Its IUPAC name is N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(2-methoxyethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(2-methoxyethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide
PubChem CID59394595
Molecular FormulaC24H21F4N5O3
Molecular Weight503.46 g/mol
Exact Mass503.16
IUPAC NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(2-methoxyethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide
SMILESCOCCNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C24H21F4N5O3/c1-35-9-7-29-13-17-12-22(31-14-30-17)36-18-3-5-21-15(10-18)6-8-33(21)23(34)32-16-2-4-20(25)19(11-16)24(26,27)28/h2-6,8,10-12,14,29H,7,9,13H2,1H3,(H,32,34)
InChIKeyRQEGUYQOASOZOH-UHFFFAOYSA-N
XLogP5.20
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.46
LogP ≤ 55.20
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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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(2-methoxyethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide?
The IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(2-methoxyethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide (CID 59394595) is N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(2-methoxyethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(2-methoxyethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide?
The canonical SMILES for N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(2-methoxyethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide is COCCNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2)ncn1.
What is the InChIKey of N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(2-methoxyethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide?
The InChIKey is RQEGUYQOASOZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N5O3/c1-35-9-7-29-13-17-12-22(31-14-30-17)36-18-3-5-21-15(10-18)6-8-33(21)23(34)32-16-2-4-20(25)19(11-16)24(26,27)28/h2-6,8,10-12,14,29H,7,9,13H2,1H3,(H,32,34).
What are the key properties of N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(2-methoxyethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide?
N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(2-methoxyethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide has a molecular weight of 503.46 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-[(2-methoxyethylamino)methyl]pyrimidin-4-yl]oxyindole-1-carboxamide is sourced from PubChem (CID 59394595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).