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

C20H21F3N6O2 — CID 70213784

IUPACN-carbamimidoyl-7-[[5-[(dimethylamino)methyl]-3-pyridinyl]oxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)ccc(Oc3cncc(CN(C)C)c3)c2[nH]1
InChIInChI=1S/C20H21F3N6O2/c1-28(2)10-11-6-12(9-26-8-11)31-16-5-4-14(20(21,22)23)13-7-15(27-17(13)16)18(30)29(3)19(24)25/h4-9,27H,10H2,1-3H3,(H3,24,25)
InChIKeyWLUWRYRWRUKRHP-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.40
Rot. Bonds5

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

N-carbamimidoyl-7-[[5-[(dimethylamino)methyl]-3-pyridinyl]oxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide (PubChem CID 70213784) has the molecular formula C20H21F3N6O2 and a molecular weight of 434.42 g/mol. Its IUPAC name is N-carbamimidoyl-7-[[5-[(dimethylamino)methyl]-3-pyridinyl]oxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-carbamimidoyl-7-[[5-[(dimethylamino)methyl]-3-pyridinyl]oxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
PubChem CID70213784
Molecular FormulaC20H21F3N6O2
Molecular Weight434.42 g/mol
Exact Mass434.17
IUPAC NameN-carbamimidoyl-7-[[5-[(dimethylamino)methyl]-3-pyridinyl]oxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)ccc(Oc3cncc(CN(C)C)c3)c2[nH]1
InChIInChI=1S/C20H21F3N6O2/c1-28(2)10-11-6-12(9-26-8-11)31-16-5-4-14(20(21,22)23)13-7-15(27-17(13)16)18(30)29(3)19(24)25/h4-9,27H,10H2,1-3H3,(H3,24,25)
InChIKeyWLUWRYRWRUKRHP-UHFFFAOYSA-N
XLogP3.40
TPSA111.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.40
H-Bond Donors ≤ 53
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 N-carbamimidoyl-7-[[5-[(dimethylamino)methyl]-3-pyridinyl]oxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The IUPAC name of N-carbamimidoyl-7-[[5-[(dimethylamino)methyl]-3-pyridinyl]oxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide (CID 70213784) is N-carbamimidoyl-7-[[5-[(dimethylamino)methyl]-3-pyridinyl]oxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-carbamimidoyl-7-[[5-[(dimethylamino)methyl]-3-pyridinyl]oxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The canonical SMILES for N-carbamimidoyl-7-[[5-[(dimethylamino)methyl]-3-pyridinyl]oxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide is [H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)ccc(Oc3cncc(CN(C)C)c3)c2[nH]1.
What is the InChIKey of N-carbamimidoyl-7-[[5-[(dimethylamino)methyl]-3-pyridinyl]oxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The InChIKey is WLUWRYRWRUKRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O2/c1-28(2)10-11-6-12(9-26-8-11)31-16-5-4-14(20(21,22)23)13-7-15(27-17(13)16)18(30)29(3)19(24)25/h4-9,27H,10H2,1-3H3,(H3,24,25).
What are the key properties of N-carbamimidoyl-7-[[5-[(dimethylamino)methyl]-3-pyridinyl]oxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide?
N-carbamimidoyl-7-[[5-[(dimethylamino)methyl]-3-pyridinyl]oxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide has a molecular weight of 434.42 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-7-[[5-[(dimethylamino)methyl]-3-pyridinyl]oxy]-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 70213784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).