2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

C21H24F6N4O6S — CID 118745974

IUPAC2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCc3cc(C(=O)O)c(N(C)C)nc3CC2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O2S.2C2HF3O2/c1-11-18-13(10-24-11)9-21-6-4-12-8-14(17(22)23)16(20(2)3)19-15(12)5-7-21;2*3-2(4,5)1(6)7/h8,10H,4-7,9H2,1-3H3,(H,22,23);2*(H,6,7)
InChIKeyMJGNHYGNZLDXCJ-UHFFFAOYSA-N
MW574.50 g/mol
LogP3.48
Rot. Bonds4

About 2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745974) has the molecular formula C21H24F6N4O6S and a molecular weight of 574.50 g/mol. Its IUPAC name is 2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745974
Molecular FormulaC21H24F6N4O6S
Molecular Weight574.50 g/mol
Exact Mass574.13
IUPAC Name2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCc3cc(C(=O)O)c(N(C)C)nc3CC2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O2S.2C2HF3O2/c1-11-18-13(10-24-11)9-21-6-4-12-8-14(17(22)23)16(20(2)3)19-15(12)5-7-21;2*3-2(4,5)1(6)7/h8,10H,4-7,9H2,1-3H3,(H,22,23);2*(H,6,7)
InChIKeyMJGNHYGNZLDXCJ-UHFFFAOYSA-N
XLogP3.48
TPSA144.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.50
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 118745974) is 2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCc3cc(C(=O)O)c(N(C)C)nc3CC2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MJGNHYGNZLDXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S.2C2HF3O2/c1-11-18-13(10-24-11)9-21-6-4-12-8-14(17(22)23)16(20(2)3)19-15(12)5-7-21;2*3-2(4,5)1(6)7/h8,10H,4-7,9H2,1-3H3,(H,22,23);2*(H,6,7).
What are the key properties of 2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 574.50 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).