6-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide

C18H17F3N6O2 — CID 70217949

IUPAC6-[[4-(aminomethyl)-2-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)cc(Oc3cc(CN)ccn3)cc2[nH]1
InChIInChI=1S/C18H17F3N6O2/c1-27(17(23)24)16(28)14-7-11-12(18(19,20)21)5-10(6-13(11)26-14)29-15-4-9(8-22)2-3-25-15/h2-7,26H,8,22H2,1H3,(H3,23,24)
InChIKeyXKALXHADPQSLBQ-UHFFFAOYSA-N
MW406.37 g/mol
LogP2.80
Rot. Bonds4

About 6-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide

6-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide (PubChem CID 70217949) has the molecular formula C18H17F3N6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is 6-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
PubChem CID70217949
Molecular FormulaC18H17F3N6O2
Molecular Weight406.37 g/mol
Exact Mass406.14
IUPAC Name6-[[4-(aminomethyl)-2-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)cc(Oc3cc(CN)ccn3)cc2[nH]1
InChIInChI=1S/C18H17F3N6O2/c1-27(17(23)24)16(28)14-7-11-12(18(19,20)21)5-10(6-13(11)26-14)29-15-4-9(8-22)2-3-25-15/h2-7,26H,8,22H2,1H3,(H3,23,24)
InChIKeyXKALXHADPQSLBQ-UHFFFAOYSA-N
XLogP2.80
TPSA134.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 52.80
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-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The IUPAC name of 6-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide (CID 70217949) is 6-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-[[4-(aminomethyl)-2-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)cc(Oc3cc(CN)ccn3)cc2[nH]1.
What is the InChIKey of 6-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The InChIKey is XKALXHADPQSLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O2/c1-27(17(23)24)16(28)14-7-11-12(18(19,20)21)5-10(6-13(11)26-14)29-15-4-9(8-22)2-3-25-15/h2-7,26H,8,22H2,1H3,(H3,23,24).
What are the key properties of 6-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
6-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide has a molecular weight of 406.37 g/mol, XLogP of 2.80, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 70217949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).