N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-methylindole-2-carboxamide;2,2,2-trifluoroacetic acid

C21H19F3N6O3 — CID 166401449

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-methylindole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1c(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)cc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18N6O.C2HF3O2/c1-25-15-5-3-2-4-13(15)10-16(25)19(26)21-14-8-6-12(7-9-14)18-22-17(11-20)23-24-18;3-2(4,5)1(6)7/h2-10H,11,20H2,1H3,(H,21,26)(H,22,23,24);(H,6,7)
InChIKeyAPBDWNUOZWXCLX-UHFFFAOYSA-N
MW460.42 g/mol
LogP3.31
Rot. Bonds4

About N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-methylindole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-methylindole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166401449) has the molecular formula C21H19F3N6O3 and a molecular weight of 460.42 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-methylindole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-methylindole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166401449
Molecular FormulaC21H19F3N6O3
Molecular Weight460.42 g/mol
Exact Mass460.15
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-methylindole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1c(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)cc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18N6O.C2HF3O2/c1-25-15-5-3-2-4-13(15)10-16(25)19(26)21-14-8-6-12(7-9-14)18-22-17(11-20)23-24-18;3-2(4,5)1(6)7/h2-10H,11,20H2,1H3,(H,21,26)(H,22,23,24);(H,6,7)
InChIKeyAPBDWNUOZWXCLX-UHFFFAOYSA-N
XLogP3.31
TPSA138.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-methylindole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-methylindole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 166401449) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-methylindole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-methylindole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-methylindole-2-carboxamide;2,2,2-trifluoroacetic acid is Cn1c(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)cc2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-methylindole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is APBDWNUOZWXCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O.C2HF3O2/c1-25-15-5-3-2-4-13(15)10-16(25)19(26)21-14-8-6-12(7-9-14)18-22-17(11-20)23-24-18;3-2(4,5)1(6)7/h2-10H,11,20H2,1H3,(H,21,26)(H,22,23,24);(H,6,7).
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-methylindole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-methylindole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 460.42 g/mol, XLogP of 3.31, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-methylindole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166401449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).