N-carbamimidoyl-N-methyl-6-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide

C17H14F3N5O2 — CID 54363252

IUPACN-carbamimidoyl-N-methyl-6-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)cc(Oc3cccnc3)cc2[nH]1
InChIInChI=1S/C17H14F3N5O2/c1-25(16(21)22)15(26)14-7-11-12(17(18,19)20)5-10(6-13(11)24-14)27-9-3-2-4-23-8-9/h2-8,24H,1H3,(H3,21,22)
InChIKeyUNYYKWBVHMZLGY-UHFFFAOYSA-N
MW377.33 g/mol
LogP3.34
Rot. Bonds3

About N-carbamimidoyl-N-methyl-6-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide

N-carbamimidoyl-N-methyl-6-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide (PubChem CID 54363252) has the molecular formula C17H14F3N5O2 and a molecular weight of 377.33 g/mol. Its IUPAC name is N-carbamimidoyl-N-methyl-6-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-carbamimidoyl-N-methyl-6-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide
PubChem CID54363252
Molecular FormulaC17H14F3N5O2
Molecular Weight377.33 g/mol
Exact Mass377.11
IUPAC NameN-carbamimidoyl-N-methyl-6-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)cc(Oc3cccnc3)cc2[nH]1
InChIInChI=1S/C17H14F3N5O2/c1-25(16(21)22)15(26)14-7-11-12(17(18,19)20)5-10(6-13(11)24-14)27-9-3-2-4-23-8-9/h2-8,24H,1H3,(H3,21,22)
InChIKeyUNYYKWBVHMZLGY-UHFFFAOYSA-N
XLogP3.34
TPSA108.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(4-methyl-1H-indol-2-yl)-[4-(2-pyridin-3-yloxyethyl)piperazin-1-yl]methanone
CID 71724952
(6-methoxy-1H-indol-2-yl)-[4-(2-pyridin-3-yloxyethyl)piperazin-1-yl]methanone
CID 71724964
(5-methoxy-1H-indol-2-yl)-[4-(2-pyridin-3-yloxyethyl)piperazin-1-yl]methanone
CID 71724978
propan-2-yl 3-methyl-6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1H-indole-2-carboxylate
CID 137635308
N-[(S)-1-[5-(trifluoromethyl)-2-pyridyl]-3-pyrrolidinyl]-6-methoxy-2-indolecarboxamide
CID 99874841
US10093655, Example 19
CID 117773559
3-{[1-(6-methoxy-1H-indole-2-carbonyl)piperidin-3-yl]oxy}pyrazine-2-carbonitrile
CID 91628023
[(S)-3-[6-(dimethylamino)-2-pyrazinyloxy]-1-pyrrolidinyl](6-methoxy-2-indolyl)methanone
CID 100617948
1-(6-Methoxy-1H-indole-2-carbonyl)-N-(2-methoxyethyl)-4-(pyridin-3-yloxy)pyrrolidine-2-carboxamide
CID 110198849
methyl 4-(2,2-dimethylpropanoyloxy)-3H-pyrrolo[3,2-f]quinoline-2-carboxylate
CID 10853556
6-methoxy-N-[(2-phenoxy-4-pyridinyl)methyl]-1H-indole-2-carboxamide
CID 45894830
(6-methoxy-1H-indol-2-yl)-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 100738157

Frequently Asked Questions

What is the IUPAC name of N-carbamimidoyl-N-methyl-6-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The IUPAC name of N-carbamimidoyl-N-methyl-6-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide (CID 54363252) is N-carbamimidoyl-N-methyl-6-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-carbamimidoyl-N-methyl-6-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The canonical SMILES for N-carbamimidoyl-N-methyl-6-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide is [H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)cc(Oc3cccnc3)cc2[nH]1.
What is the InChIKey of N-carbamimidoyl-N-methyl-6-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The InChIKey is UNYYKWBVHMZLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O2/c1-25(16(21)22)15(26)14-7-11-12(17(18,19)20)5-10(6-13(11)24-14)27-9-3-2-4-23-8-9/h2-8,24H,1H3,(H3,21,22).
What are the key properties of N-carbamimidoyl-N-methyl-6-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide?
N-carbamimidoyl-N-methyl-6-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide has a molecular weight of 377.33 g/mol, XLogP of 3.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-N-methyl-6-pyridin-3-yloxy-4-(trifluoromethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 54363252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).