6-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C17H17F3N4O4 — CID 155953704

IUPAC6-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2cccc(C(=O)O)n2)Cc2cccnc21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16N4O2.C2HF3O2/c1-18-8-9-19(10-11-4-3-7-16-14(11)18)13-6-2-5-12(17-13)15(20)21;3-2(4,5)1(6)7/h2-7H,8-10H2,1H3,(H,20,21);(H,6,7)
InChIKeyPIHXEHAAGWMZHH-UHFFFAOYSA-N
MW398.34 g/mol
LogP2.26
Rot. Bonds2

About 6-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid

6-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 155953704) has the molecular formula C17H17F3N4O4 and a molecular weight of 398.34 g/mol. Its IUPAC name is 6-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID155953704
Molecular FormulaC17H17F3N4O4
Molecular Weight398.34 g/mol
Exact Mass398.12
IUPAC Name6-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2cccc(C(=O)O)n2)Cc2cccnc21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16N4O2.C2HF3O2/c1-18-8-9-19(10-11-4-3-7-16-14(11)18)13-6-2-5-12(17-13)15(20)21;3-2(4,5)1(6)7/h2-7H,8-10H2,1H3,(H,20,21);(H,6,7)
InChIKeyPIHXEHAAGWMZHH-UHFFFAOYSA-N
XLogP2.26
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 155953704) is 6-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid is CN1CCN(c2cccc(C(=O)O)n2)Cc2cccnc21.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PIHXEHAAGWMZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2.C2HF3O2/c1-18-8-9-19(10-11-4-3-7-16-14(11)18)13-6-2-5-12(17-13)15(20)21;3-2(4,5)1(6)7/h2-7H,8-10H2,1H3,(H,20,21);(H,6,7).
What are the key properties of 6-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
6-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 398.34 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155953704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).