4-[2-(3,4-dimethylanilino)-5-methylpyrimidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide

C26H24F3N5O — CID 91899269

IUPAC4-[2-(3,4-dimethylanilino)-5-methylpyrimidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
SMILESCc1ccc(Nc2ncc(C)c(-c3c[nH]c(C(=O)NCc4cccc(C(F)(F)F)c4)c3)n2)cc1C
InChIInChI=1S/C26H24F3N5O/c1-15-7-8-21(9-16(15)2)33-25-32-12-17(3)23(34-25)19-11-22(30-14-19)24(35)31-13-18-5-4-6-20(10-18)26(27,28)29/h4-12,14,30H,13H2,1-3H3,(H,31,35)(H,32,33,34)
InChIKeyWCZXHSGMUHYAAH-UHFFFAOYSA-N
MW479.51 g/mol
LogP6.09
Rot. Bonds6

About 4-[2-(3,4-dimethylanilino)-5-methylpyrimidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide

4-[2-(3,4-dimethylanilino)-5-methylpyrimidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 91899269) has the molecular formula C26H24F3N5O and a molecular weight of 479.51 g/mol. Its IUPAC name is 4-[2-(3,4-dimethylanilino)-5-methylpyrimidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-(3,4-dimethylanilino)-5-methylpyrimidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID91899269
Molecular FormulaC26H24F3N5O
Molecular Weight479.51 g/mol
Exact Mass479.19
IUPAC Name4-[2-(3,4-dimethylanilino)-5-methylpyrimidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
SMILESCc1ccc(Nc2ncc(C)c(-c3c[nH]c(C(=O)NCc4cccc(C(F)(F)F)c4)c3)n2)cc1C
InChIInChI=1S/C26H24F3N5O/c1-15-7-8-21(9-16(15)2)33-25-32-12-17(3)23(34-25)19-11-22(30-14-19)24(35)31-13-18-5-4-6-20(10-18)26(27,28)29/h4-12,14,30H,13H2,1-3H3,(H,31,35)(H,32,33,34)
InChIKeyWCZXHSGMUHYAAH-UHFFFAOYSA-N
XLogP6.09
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.51
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethylanilino)-5-methylpyrimidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[2-(3,4-dimethylanilino)-5-methylpyrimidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide (CID 91899269) is 4-[2-(3,4-dimethylanilino)-5-methylpyrimidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-(3,4-dimethylanilino)-5-methylpyrimidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[2-(3,4-dimethylanilino)-5-methylpyrimidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide is Cc1ccc(Nc2ncc(C)c(-c3c[nH]c(C(=O)NCc4cccc(C(F)(F)F)c4)c3)n2)cc1C.
What is the InChIKey of 4-[2-(3,4-dimethylanilino)-5-methylpyrimidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is WCZXHSGMUHYAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O/c1-15-7-8-21(9-16(15)2)33-25-32-12-17(3)23(34-25)19-11-22(30-14-19)24(35)31-13-18-5-4-6-20(10-18)26(27,28)29/h4-12,14,30H,13H2,1-3H3,(H,31,35)(H,32,33,34).
What are the key properties of 4-[2-(3,4-dimethylanilino)-5-methylpyrimidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide?
4-[2-(3,4-dimethylanilino)-5-methylpyrimidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 479.51 g/mol, XLogP of 6.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethylanilino)-5-methylpyrimidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 91899269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).