7-[(5-amino-3-pyridinyl)oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide

C17H15F3N6O2 — CID 54236667

IUPAC7-[(5-amino-3-pyridinyl)oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)ccc(Oc3cncc(N)c3)c2[nH]1
InChIInChI=1S/C17H15F3N6O2/c1-26(16(22)23)15(27)12-5-10-11(17(18,19)20)2-3-13(14(10)25-12)28-9-4-8(21)6-24-7-9/h2-7,25H,21H2,1H3,(H3,22,23)
InChIKeyQNBBYVIOQWSULJ-UHFFFAOYSA-N
MW392.34 g/mol
LogP2.92
Rot. Bonds3

About 7-[(5-amino-3-pyridinyl)oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide

7-[(5-amino-3-pyridinyl)oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide (PubChem CID 54236667) has the molecular formula C17H15F3N6O2 and a molecular weight of 392.34 g/mol. Its IUPAC name is 7-[(5-amino-3-pyridinyl)oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name7-[(5-amino-3-pyridinyl)oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
PubChem CID54236667
Molecular FormulaC17H15F3N6O2
Molecular Weight392.34 g/mol
Exact Mass392.12
IUPAC Name7-[(5-amino-3-pyridinyl)oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)ccc(Oc3cncc(N)c3)c2[nH]1
InChIInChI=1S/C17H15F3N6O2/c1-26(16(22)23)15(27)12-5-10-11(17(18,19)20)2-3-13(14(10)25-12)28-9-4-8(21)6-24-7-9/h2-7,25H,21H2,1H3,(H3,22,23)
InChIKeyQNBBYVIOQWSULJ-UHFFFAOYSA-N
XLogP2.92
TPSA134.11 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 ≤ 52.92
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 7-[(5-amino-3-pyridinyl)oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The IUPAC name of 7-[(5-amino-3-pyridinyl)oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide (CID 54236667) is 7-[(5-amino-3-pyridinyl)oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 7-[(5-amino-3-pyridinyl)oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The canonical SMILES for 7-[(5-amino-3-pyridinyl)oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide is [H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)ccc(Oc3cncc(N)c3)c2[nH]1.
What is the InChIKey of 7-[(5-amino-3-pyridinyl)oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The InChIKey is QNBBYVIOQWSULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O2/c1-26(16(22)23)15(27)12-5-10-11(17(18,19)20)2-3-13(14(10)25-12)28-9-4-8(21)6-24-7-9/h2-7,25H,21H2,1H3,(H3,22,23).
What are the key properties of 7-[(5-amino-3-pyridinyl)oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
7-[(5-amino-3-pyridinyl)oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide has a molecular weight of 392.34 g/mol, XLogP of 2.92, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-amino-3-pyridinyl)oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 54236667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).