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

C17H15F3N6O2 — CID 54233907

IUPAC7-[(4-amino-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)ccc(Oc3cc(N)ccn3)c2[nH]1
InChIInChI=1S/C17H15F3N6O2/c1-26(16(22)23)15(27)11-7-9-10(17(18,19)20)2-3-12(14(9)25-11)28-13-6-8(21)4-5-24-13/h2-7,25H,1H3,(H2,21,24)(H3,22,23)
InChIKeyQLENYEUVYMLIBB-UHFFFAOYSA-N
MW392.34 g/mol
LogP2.92
Rot. Bonds3

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

7-[(4-amino-2-pyridinyl)oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide (PubChem CID 54233907) has the molecular formula C17H15F3N6O2 and a molecular weight of 392.34 g/mol. Its IUPAC name is 7-[(4-amino-2-pyridinyl)oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name7-[(4-amino-2-pyridinyl)oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
PubChem CID54233907
Molecular FormulaC17H15F3N6O2
Molecular Weight392.34 g/mol
Exact Mass392.12
IUPAC Name7-[(4-amino-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)ccc(Oc3cc(N)ccn3)c2[nH]1
InChIInChI=1S/C17H15F3N6O2/c1-26(16(22)23)15(27)11-7-9-10(17(18,19)20)2-3-12(14(9)25-11)28-13-6-8(21)4-5-24-13/h2-7,25H,1H3,(H2,21,24)(H3,22,23)
InChIKeyQLENYEUVYMLIBB-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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Related Compounds

7-(5-aminothiophen-2-yl)oxy-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 54483888
N-carbamimidoyl-7-[3-(dimethylamino)propoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;dihydrochloride
CID 70216179
N-carbamimidoyl-7-[[5-[(dimethylamino)methyl]-3-pyridinyl]oxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70213784
N-carbamimidoyl-7-(furan-2-ylmethoxy)-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride
CID 70216282
7-[(2-amino-4-pyridinyl)oxy]-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide
CID 54461079
7-[[5-(aminomethyl)thiophen-2-yl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70216170
N-carbamimidoyl-7-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70216839
6-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70217949
N-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70215051
N-carbamimidoyl-4-chloro-N-methyl-7-thiophen-2-yloxy-1H-indole-2-carboxamide
CID 54087363
7-[4-(aminomethyl)phenoxy]-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride
CID 70213647
6-[[4-(aminomethyl)phenyl]methoxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 54312595

Frequently Asked Questions

What is the IUPAC name of 7-[(4-amino-2-pyridinyl)oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The IUPAC name of 7-[(4-amino-2-pyridinyl)oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide (CID 54233907) is 7-[(4-amino-2-pyridinyl)oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 7-[(4-amino-2-pyridinyl)oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The canonical SMILES for 7-[(4-amino-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)ccc(Oc3cc(N)ccn3)c2[nH]1.
What is the InChIKey of 7-[(4-amino-2-pyridinyl)oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The InChIKey is QLENYEUVYMLIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O2/c1-26(16(22)23)15(27)11-7-9-10(17(18,19)20)2-3-12(14(9)25-11)28-13-6-8(21)4-5-24-13/h2-7,25H,1H3,(H2,21,24)(H3,22,23).
What are the key properties of 7-[(4-amino-2-pyridinyl)oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
7-[(4-amino-2-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-[(4-amino-2-pyridinyl)oxy]-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 54233907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).