2-formyl-5-methylsulfinyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-1,3-dihydroisoindole-1-carboxamide

C24H22F3N5O3S — CID 146385979

IUPAC2-formyl-5-methylsulfinyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-1,3-dihydroisoindole-1-carboxamide
SMILESCN(Cc1ccc(C(F)(F)F)cc1)c1ncc(NC(=O)C2c3ccc(S(C)=O)cc3CN2C=O)cn1
InChIInChI=1S/C24H22F3N5O3S/c1-31(12-15-3-5-17(6-4-15)24(25,26)27)23-28-10-18(11-29-23)30-22(34)21-20-8-7-19(36(2)35)9-16(20)13-32(21)14-33/h3-11,14,21H,12-13H2,1-2H3,(H,30,34)
InChIKeyPLGHUJUQDSYJOI-UHFFFAOYSA-N
MW517.53 g/mol
LogP3.52
Rot. Bonds7

About 2-formyl-5-methylsulfinyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-1,3-dihydroisoindole-1-carboxamide

2-formyl-5-methylsulfinyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-1,3-dihydroisoindole-1-carboxamide (PubChem CID 146385979) has the molecular formula C24H22F3N5O3S and a molecular weight of 517.53 g/mol. Its IUPAC name is 2-formyl-5-methylsulfinyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound Name2-formyl-5-methylsulfinyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-1,3-dihydroisoindole-1-carboxamide
PubChem CID146385979
Molecular FormulaC24H22F3N5O3S
Molecular Weight517.53 g/mol
Exact Mass517.14
IUPAC Name2-formyl-5-methylsulfinyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-1,3-dihydroisoindole-1-carboxamide
SMILESCN(Cc1ccc(C(F)(F)F)cc1)c1ncc(NC(=O)C2c3ccc(S(C)=O)cc3CN2C=O)cn1
InChIInChI=1S/C24H22F3N5O3S/c1-31(12-15-3-5-17(6-4-15)24(25,26)27)23-28-10-18(11-29-23)30-22(34)21-20-8-7-19(36(2)35)9-16(20)13-32(21)14-33/h3-11,14,21H,12-13H2,1-2H3,(H,30,34)
InChIKeyPLGHUJUQDSYJOI-UHFFFAOYSA-N
XLogP3.52
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-formyl-5-methylsulfinyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of 2-formyl-5-methylsulfinyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-1,3-dihydroisoindole-1-carboxamide (CID 146385979) is 2-formyl-5-methylsulfinyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for 2-formyl-5-methylsulfinyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for 2-formyl-5-methylsulfinyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-1,3-dihydroisoindole-1-carboxamide is CN(Cc1ccc(C(F)(F)F)cc1)c1ncc(NC(=O)C2c3ccc(S(C)=O)cc3CN2C=O)cn1.
What is the InChIKey of 2-formyl-5-methylsulfinyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is PLGHUJUQDSYJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O3S/c1-31(12-15-3-5-17(6-4-15)24(25,26)27)23-28-10-18(11-29-23)30-22(34)21-20-8-7-19(36(2)35)9-16(20)13-32(21)14-33/h3-11,14,21H,12-13H2,1-2H3,(H,30,34).
What are the key properties of 2-formyl-5-methylsulfinyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-1,3-dihydroisoindole-1-carboxamide?
2-formyl-5-methylsulfinyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 517.53 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-5-methylsulfinyl-N-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 146385979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).