6-[(2-amino-4-pyridinyl)oxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide

C17H15F3N6O2 — CID 70216378

IUPAC6-[(2-amino-4-pyridinyl)oxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(C(F)(F)F)cc(Oc3ccnc(N)c3)cc2[nH]1
InChIInChI=1S/C17H15F3N6O2/c1-23-16(22)26-15(27)13-7-10-11(17(18,19)20)4-9(5-12(10)25-13)28-8-2-3-24-14(21)6-8/h2-7,25H,1H3,(H2,21,24)(H3,22,23,26,27)
InChIKeyHEQNMTMCQVIDBE-UHFFFAOYSA-N
MW392.34 g/mol
LogP2.63
Rot. Bonds3

About 6-[(2-amino-4-pyridinyl)oxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide

6-[(2-amino-4-pyridinyl)oxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide (PubChem CID 70216378) has the molecular formula C17H15F3N6O2 and a molecular weight of 392.34 g/mol. Its IUPAC name is 6-[(2-amino-4-pyridinyl)oxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[(2-amino-4-pyridinyl)oxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
PubChem CID70216378
Molecular FormulaC17H15F3N6O2
Molecular Weight392.34 g/mol
Exact Mass392.12
IUPAC Name6-[(2-amino-4-pyridinyl)oxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(C(F)(F)F)cc(Oc3ccnc(N)c3)cc2[nH]1
InChIInChI=1S/C17H15F3N6O2/c1-23-16(22)26-15(27)13-7-10-11(17(18,19)20)4-9(5-12(10)25-13)28-8-2-3-24-14(21)6-8/h2-7,25H,1H3,(H2,21,24)(H3,22,23,26,27)
InChIKeyHEQNMTMCQVIDBE-UHFFFAOYSA-N
XLogP2.63
TPSA131.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-4-pyridinyl)oxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The IUPAC name of 6-[(2-amino-4-pyridinyl)oxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide (CID 70216378) is 6-[(2-amino-4-pyridinyl)oxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[(2-amino-4-pyridinyl)oxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-[(2-amino-4-pyridinyl)oxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide is C/N=C(\N)NC(=O)c1cc2c(C(F)(F)F)cc(Oc3ccnc(N)c3)cc2[nH]1.
What is the InChIKey of 6-[(2-amino-4-pyridinyl)oxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The InChIKey is HEQNMTMCQVIDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O2/c1-23-16(22)26-15(27)13-7-10-11(17(18,19)20)4-9(5-12(10)25-13)28-8-2-3-24-14(21)6-8/h2-7,25H,1H3,(H2,21,24)(H3,22,23,26,27).
What are the key properties of 6-[(2-amino-4-pyridinyl)oxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide?
6-[(2-amino-4-pyridinyl)oxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide has a molecular weight of 392.34 g/mol, XLogP of 2.63, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-amino-4-pyridinyl)oxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 70216378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).