2-(dimethylamino)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C19H21F3N4O5 — CID 155843314

IUPAC2-(dimethylamino)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)c1nc2c(cc1C(=O)O)CCN(C(=O)c1ccc[nH]1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4O3.C2HF3O2/c1-20(2)15-12(17(23)24)10-11-5-8-21(9-6-13(11)19-15)16(22)14-4-3-7-18-14;3-2(4,5)1(6)7/h3-4,7,10,18H,5-6,8-9H2,1-2H3,(H,23,24);(H,6,7)
InChIKeyDVHMVHHLPKZYRV-UHFFFAOYSA-N
MW442.39 g/mol
LogP2.05
Rot. Bonds3

About 2-(dimethylamino)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid

2-(dimethylamino)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 155843314) has the molecular formula C19H21F3N4O5 and a molecular weight of 442.39 g/mol. Its IUPAC name is 2-(dimethylamino)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(dimethylamino)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID155843314
Molecular FormulaC19H21F3N4O5
Molecular Weight442.39 g/mol
Exact Mass442.15
IUPAC Name2-(dimethylamino)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)c1nc2c(cc1C(=O)O)CCN(C(=O)c1ccc[nH]1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4O3.C2HF3O2/c1-20(2)15-12(17(23)24)10-11-5-8-21(9-6-13(11)19-15)16(22)14-4-3-7-18-14;3-2(4,5)1(6)7/h3-4,7,10,18H,5-6,8-9H2,1-2H3,(H,23,24);(H,6,7)
InChIKeyDVHMVHHLPKZYRV-UHFFFAOYSA-N
XLogP2.05
TPSA126.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(dimethylamino)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 155843314) is 2-(dimethylamino)-7-(1H-pyrrole-2-carbonyl)-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-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(dimethylamino)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CN(C)c1nc2c(cc1C(=O)O)CCN(C(=O)c1ccc[nH]1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(dimethylamino)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DVHMVHHLPKZYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3.C2HF3O2/c1-20(2)15-12(17(23)24)10-11-5-8-21(9-6-13(11)19-15)16(22)14-4-3-7-18-14;3-2(4,5)1(6)7/h3-4,7,10,18H,5-6,8-9H2,1-2H3,(H,23,24);(H,6,7).
What are the key properties of 2-(dimethylamino)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
2-(dimethylamino)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 442.39 g/mol, XLogP of 2.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-7-(1H-pyrrole-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).