7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid;2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline

C30H35F3N6O4 — CID 162622296

IUPAC7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid;2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline
SMILESCN(C)Cc1nccc(Oc2cccc3cc(C(=O)O)n(C)c23)n1.COc1c(N)cc(C(F)(F)F)cc1CN1CCCC1
InChIInChI=1S/C17H18N4O3.C13H17F3N2O/c1-20(2)10-14-18-8-7-15(19-14)24-13-6-4-5-11-9-12(17(22)23)21(3)16(11)13;1-19-12-9(8-18-4-2-3-5-18)6-10(7-11(12)17)13(14,15)16/h4-9H,10H2,1-3H3,(H,22,23);6-7H,2-5,8,17H2,1H3
InChIKeyDQLHMAXZAWAFMY-UHFFFAOYSA-N
MW600.64 g/mol
LogP5.41
Rot. Bonds8

About 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid;2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline

7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid;2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline (PubChem CID 162622296) has the molecular formula C30H35F3N6O4 and a molecular weight of 600.64 g/mol. Its IUPAC name is 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid;2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid;2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline
PubChem CID162622296
Molecular FormulaC30H35F3N6O4
Molecular Weight600.64 g/mol
Exact Mass600.27
IUPAC Name7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid;2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline
SMILESCN(C)Cc1nccc(Oc2cccc3cc(C(=O)O)n(C)c23)n1.COc1c(N)cc(C(F)(F)F)cc1CN1CCCC1
InChIInChI=1S/C17H18N4O3.C13H17F3N2O/c1-20(2)10-14-18-8-7-15(19-14)24-13-6-4-5-11-9-12(17(22)23)21(3)16(11)13;1-19-12-9(8-18-4-2-3-5-18)6-10(7-11(12)17)13(14,15)16/h4-9H,10H2,1-3H3,(H,22,23);6-7H,2-5,8,17H2,1H3
InChIKeyDQLHMAXZAWAFMY-UHFFFAOYSA-N
XLogP5.41
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.64
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid;2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid;2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline (CID 162622296) is 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid;2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid;2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid;2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline is CN(C)Cc1nccc(Oc2cccc3cc(C(=O)O)n(C)c23)n1.COc1c(N)cc(C(F)(F)F)cc1CN1CCCC1.
What is the InChIKey of 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid;2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline?
The InChIKey is DQLHMAXZAWAFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3.C13H17F3N2O/c1-20(2)10-14-18-8-7-15(19-14)24-13-6-4-5-11-9-12(17(22)23)21(3)16(11)13;1-19-12-9(8-18-4-2-3-5-18)6-10(7-11(12)17)13(14,15)16/h4-9H,10H2,1-3H3,(H,22,23);6-7H,2-5,8,17H2,1H3.
What are the key properties of 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid;2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline?
7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid;2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline has a molecular weight of 600.64 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid;2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 162622296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).