5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide

C27H29F3N6O3 — CID 59596340

IUPAC5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
SMILESCCN(CC)Cc1ccc(NC(=O)N2CCc3cc(Oc4cc(NC(C)=O)ncn4)ccc32)cc1C(F)(F)F
InChIInChI=1S/C27H29F3N6O3/c1-4-35(5-2)15-19-6-7-20(13-22(19)27(28,29)30)34-26(38)36-11-10-18-12-21(8-9-23(18)36)39-25-14-24(31-16-32-25)33-17(3)37/h6-9,12-14,16H,4-5,10-11,15H2,1-3H3,(H,34,38)(H,31,32,33,37)
InChIKeyZANMJDYZJMKJOI-UHFFFAOYSA-N
MW542.56 g/mol
LogP5.68
Rot. Bonds8

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

5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide (PubChem CID 59596340) has the molecular formula C27H29F3N6O3 and a molecular weight of 542.56 g/mol. Its IUPAC name is 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide.

Molecular Properties

Compound Name5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
PubChem CID59596340
Molecular FormulaC27H29F3N6O3
Molecular Weight542.56 g/mol
Exact Mass542.23
IUPAC Name5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
SMILESCCN(CC)Cc1ccc(NC(=O)N2CCc3cc(Oc4cc(NC(C)=O)ncn4)ccc32)cc1C(F)(F)F
InChIInChI=1S/C27H29F3N6O3/c1-4-35(5-2)15-19-6-7-20(13-22(19)27(28,29)30)34-26(38)36-11-10-18-12-21(8-9-23(18)36)39-25-14-24(31-16-32-25)33-17(3)37/h6-9,12-14,16H,4-5,10-11,15H2,1-3H3,(H,34,38)(H,31,32,33,37)
InChIKeyZANMJDYZJMKJOI-UHFFFAOYSA-N
XLogP5.68
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(2-hydroxypropylamino)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
CID 59596386
5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
CID 59596417
5-(6-chloropyrimidin-4-yl)oxy-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide;N,N-diethylethanamine
CID 158191668
2-[4-[[5-(6-acetamidopyrimidin-4-yl)oxy-2,3-dihydroindole-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
CID 67530725
N-(4-tert-butylphenyl)-6-[6-(methylamino)pyrimidin-4-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxamide
CID 11711699
5-[6-(2-methoxyacetyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
CID 59596395
5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 151856666
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7-[6-(methylamino)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 146174172
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-iodo-2,3-dihydroindole-1-carboxamide
CID 140694667
7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 59596404
6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 23653137
N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-fluorophenoxy]pyrimidin-4-yl]acetamide
CID 123983166

Frequently Asked Questions

What is the IUPAC name of 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
The IUPAC name of 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide (CID 59596340) is 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide.
What is the SMILES notation for 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
The canonical SMILES for 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide is CCN(CC)Cc1ccc(NC(=O)N2CCc3cc(Oc4cc(NC(C)=O)ncn4)ccc32)cc1C(F)(F)F.
What is the InChIKey of 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
The InChIKey is ZANMJDYZJMKJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O3/c1-4-35(5-2)15-19-6-7-20(13-22(19)27(28,29)30)34-26(38)36-11-10-18-12-21(8-9-23(18)36)39-25-14-24(31-16-32-25)33-17(3)37/h6-9,12-14,16H,4-5,10-11,15H2,1-3H3,(H,34,38)(H,31,32,33,37).
What are the key properties of 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide?
5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide has a molecular weight of 542.56 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 59596340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).