2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C19H22F3N5O4 — CID 118744764

IUPAC2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCc3cc(C(=O)O)c(N(C)C)nc3CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5O2.C2HF3O2/c1-11-9-18-17(19-10-11)22-6-4-12-8-13(16(23)24)15(21(2)3)20-14(12)5-7-22;3-2(4,5)1(6)7/h8-10H,4-7H2,1-3H3,(H,23,24);(H,6,7)
InChIKeyVGJNWJZPQOSVOE-UHFFFAOYSA-N
MW441.41 g/mol
LogP2.18
Rot. Bonds3

About 2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid

2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 118744764) has the molecular formula C19H22F3N5O4 and a molecular weight of 441.41 g/mol. Its IUPAC name is 2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID118744764
Molecular FormulaC19H22F3N5O4
Molecular Weight441.41 g/mol
Exact Mass441.16
IUPAC Name2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCc3cc(C(=O)O)c(N(C)C)nc3CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5O2.C2HF3O2/c1-11-9-18-17(19-10-11)22-6-4-12-8-13(16(23)24)15(21(2)3)20-14(12)5-7-22;3-2(4,5)1(6)7/h8-10H,4-7H2,1-3H3,(H,23,24);(H,6,7)
InChIKeyVGJNWJZPQOSVOE-UHFFFAOYSA-N
XLogP2.18
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 118744764) is 2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1cnc(N2CCc3cc(C(=O)O)c(N(C)C)nc3CC2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VGJNWJZPQOSVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2.C2HF3O2/c1-11-9-18-17(19-10-11)22-6-4-12-8-13(16(23)24)15(21(2)3)20-14(12)5-7-22;3-2(4,5)1(6)7/h8-10H,4-7H2,1-3H3,(H,23,24);(H,6,7).
What are the key properties of 2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 441.41 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).