5-[6-(methyliminomethyl)pyrimidin-4-yl]oxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]indole-1-carboxamide

C20H16F3N7O2 — CID 121296838

IUPAC5-[6-(methyliminomethyl)pyrimidin-4-yl]oxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]indole-1-carboxamide
SMILESC/N=C/c1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)n(C)n3)c2)ncn1
InChIInChI=1S/C20H16F3N7O2/c1-24-10-13-8-18(26-11-25-13)32-14-3-4-15-12(7-14)5-6-30(15)19(31)27-17-9-16(20(21,22)23)29(2)28-17/h3-11H,1-2H3,(H,27,28,31)/b24-10+
InChIKeyMGTGXZCNOXXEEI-YSURURNPSA-N
MW443.39 g/mol
LogP4.10
Rot. Bonds4

About 5-[6-(methyliminomethyl)pyrimidin-4-yl]oxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]indole-1-carboxamide

5-[6-(methyliminomethyl)pyrimidin-4-yl]oxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]indole-1-carboxamide (PubChem CID 121296838) has the molecular formula C20H16F3N7O2 and a molecular weight of 443.39 g/mol. Its IUPAC name is 5-[6-(methyliminomethyl)pyrimidin-4-yl]oxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]indole-1-carboxamide.

Molecular Properties

Compound Name5-[6-(methyliminomethyl)pyrimidin-4-yl]oxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]indole-1-carboxamide
PubChem CID121296838
Molecular FormulaC20H16F3N7O2
Molecular Weight443.39 g/mol
Exact Mass443.13
IUPAC Name5-[6-(methyliminomethyl)pyrimidin-4-yl]oxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]indole-1-carboxamide
SMILESC/N=C/c1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)n(C)n3)c2)ncn1
InChIInChI=1S/C20H16F3N7O2/c1-24-10-13-8-18(26-11-25-13)32-14-3-4-15-12(7-14)5-6-30(15)19(31)27-17-9-16(20(21,22)23)29(2)28-17/h3-11H,1-2H3,(H,27,28,31)/b24-10+
InChIKeyMGTGXZCNOXXEEI-YSURURNPSA-N
XLogP4.10
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[1-methyl-5-[1-(trifluoromethyl)cyclopropyl]pyrazol-3-yl]indole-1-carboxamide
CID 59394079
N-(1-tert-butylpyrazol-3-yl)-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
CID 59394167
N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-(methylsulfanyloxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
CID 129044998
5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-(5-methyl-1-propan-2-ylpyrazol-3-yl)indole-1-carboxamide
CID 59394126
5-(6-aminopyrimidin-4-yl)oxy-N-methylindole-1-carboxamide
CID 21054849
N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
CID 46224242
N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
CID 59394627
N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(hydroxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
CID 59394756
5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 151558581
5-[6-[[amino-[(Z)-1-aminoethylideneamino]amino]methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 129044859
N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-[6-(tetrazol-1-ylmethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
CID 59394558
5-[6-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394305

Frequently Asked Questions

What is the IUPAC name of 5-[6-(methyliminomethyl)pyrimidin-4-yl]oxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]indole-1-carboxamide?
The IUPAC name of 5-[6-(methyliminomethyl)pyrimidin-4-yl]oxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]indole-1-carboxamide (CID 121296838) is 5-[6-(methyliminomethyl)pyrimidin-4-yl]oxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]indole-1-carboxamide.
What is the SMILES notation for 5-[6-(methyliminomethyl)pyrimidin-4-yl]oxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]indole-1-carboxamide?
The canonical SMILES for 5-[6-(methyliminomethyl)pyrimidin-4-yl]oxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]indole-1-carboxamide is C/N=C/c1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)n(C)n3)c2)ncn1.
What is the InChIKey of 5-[6-(methyliminomethyl)pyrimidin-4-yl]oxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]indole-1-carboxamide?
The InChIKey is MGTGXZCNOXXEEI-YSURURNPSA-N. The full InChI is InChI=1S/C20H16F3N7O2/c1-24-10-13-8-18(26-11-25-13)32-14-3-4-15-12(7-14)5-6-30(15)19(31)27-17-9-16(20(21,22)23)29(2)28-17/h3-11H,1-2H3,(H,27,28,31)/b24-10+.
What are the key properties of 5-[6-(methyliminomethyl)pyrimidin-4-yl]oxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]indole-1-carboxamide?
5-[6-(methyliminomethyl)pyrimidin-4-yl]oxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]indole-1-carboxamide has a molecular weight of 443.39 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(methyliminomethyl)pyrimidin-4-yl]oxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]indole-1-carboxamide is sourced from PubChem (CID 121296838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).