1-methyl-5-[1-[4-methyl-3-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazin-2-one

C33H30F3N5O4 — CID 78323799

IUPAC1-methyl-5-[1-[4-methyl-3-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazin-2-one
SMILESCc1ccc(C(=O)N2CCc3c(-c4cn(C)c(=O)c(Nc5ccc(C(=O)N6CCOCC6)cc5)n4)cccc32)cc1C(F)(F)F
InChIInChI=1S/C33H30F3N5O4/c1-20-6-7-22(18-26(20)33(34,35)36)31(43)41-13-12-25-24(4-3-5-28(25)41)27-19-39(2)32(44)29(38-27)37-23-10-8-21(9-11-23)30(42)40-14-16-45-17-15-40/h3-11,18-19H,12-17H2,1-2H3,(H,37,38)
InChIKeyLQRKGVAHGDXWCY-UHFFFAOYSA-N
MW617.63 g/mol
LogP5.19
Rot. Bonds5

About 1-methyl-5-[1-[4-methyl-3-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazin-2-one

1-methyl-5-[1-[4-methyl-3-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazin-2-one (PubChem CID 78323799) has the molecular formula C33H30F3N5O4 and a molecular weight of 617.63 g/mol. Its IUPAC name is 1-methyl-5-[1-[4-methyl-3-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazin-2-one.

Molecular Properties

Compound Name1-methyl-5-[1-[4-methyl-3-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazin-2-one
PubChem CID78323799
Molecular FormulaC33H30F3N5O4
Molecular Weight617.63 g/mol
Exact Mass617.22
IUPAC Name1-methyl-5-[1-[4-methyl-3-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazin-2-one
SMILESCc1ccc(C(=O)N2CCc3c(-c4cn(C)c(=O)c(Nc5ccc(C(=O)N6CCOCC6)cc5)n4)cccc32)cc1C(F)(F)F
InChIInChI=1S/C33H30F3N5O4/c1-20-6-7-22(18-26(20)33(34,35)36)31(43)41-13-12-25-24(4-3-5-28(25)41)27-19-39(2)32(44)29(38-27)37-23-10-8-21(9-11-23)30(42)40-14-16-45-17-15-40/h3-11,18-19H,12-17H2,1-2H3,(H,37,38)
InChIKeyLQRKGVAHGDXWCY-UHFFFAOYSA-N
XLogP5.19
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.63
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[1-[4-methyl-3-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazin-2-one?
The IUPAC name of 1-methyl-5-[1-[4-methyl-3-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazin-2-one (CID 78323799) is 1-methyl-5-[1-[4-methyl-3-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazin-2-one.
What is the SMILES notation for 1-methyl-5-[1-[4-methyl-3-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazin-2-one?
The canonical SMILES for 1-methyl-5-[1-[4-methyl-3-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazin-2-one is Cc1ccc(C(=O)N2CCc3c(-c4cn(C)c(=O)c(Nc5ccc(C(=O)N6CCOCC6)cc5)n4)cccc32)cc1C(F)(F)F.
What is the InChIKey of 1-methyl-5-[1-[4-methyl-3-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazin-2-one?
The InChIKey is LQRKGVAHGDXWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N5O4/c1-20-6-7-22(18-26(20)33(34,35)36)31(43)41-13-12-25-24(4-3-5-28(25)41)27-19-39(2)32(44)29(38-27)37-23-10-8-21(9-11-23)30(42)40-14-16-45-17-15-40/h3-11,18-19H,12-17H2,1-2H3,(H,37,38).
What are the key properties of 1-methyl-5-[1-[4-methyl-3-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazin-2-one?
1-methyl-5-[1-[4-methyl-3-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazin-2-one has a molecular weight of 617.63 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[1-[4-methyl-3-(trifluoromethyl)benzoyl]-2,3-dihydroindol-4-yl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazin-2-one is sourced from PubChem (CID 78323799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).