2-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

C22H25F6N3O6S — CID 118745976

IUPAC2-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)Nc1nc2c(cc1C(=O)O)CCN(Cc1ccsc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2S.2C2HF3O2/c1-12(2)19-17-15(18(22)23)9-14-3-6-21(7-4-16(14)20-17)10-13-5-8-24-11-13;2*3-2(4,5)1(6)7/h5,8-9,11-12H,3-4,6-7,10H2,1-2H3,(H,19,20)(H,22,23);2*(H,6,7)
InChIKeyURUWPCSIRWNKPW-UHFFFAOYSA-N
MW573.51 g/mol
LogP4.53
Rot. Bonds5

About 2-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

2-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745976) has the molecular formula C22H25F6N3O6S and a molecular weight of 573.51 g/mol. Its IUPAC name is 2-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745976
Molecular FormulaC22H25F6N3O6S
Molecular Weight573.51 g/mol
Exact Mass573.14
IUPAC Name2-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)Nc1nc2c(cc1C(=O)O)CCN(Cc1ccsc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2S.2C2HF3O2/c1-12(2)19-17-15(18(22)23)9-14-3-6-21(7-4-16(14)20-17)10-13-5-8-24-11-13;2*3-2(4,5)1(6)7/h5,8-9,11-12H,3-4,6-7,10H2,1-2H3,(H,19,20)(H,22,23);2*(H,6,7)
InChIKeyURUWPCSIRWNKPW-UHFFFAOYSA-N
XLogP4.53
TPSA140.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.51
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2-(Dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
CID 97389792
2-(Propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
CID 97389807
2-Methyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
CID 97463959
7-Acetyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
CID 97463988
7-Carbamoyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
CID 97463990
7-Carbamoyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 118742554
7-Acetyl-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 118742564
7-(Cyclopropanecarbonyl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 118742574
7-(Oxolan-3-yl)-2-thiophen-3-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 118745647
2-(Cyclopropylmethylamino)-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 118745687
2-Methyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 118745969
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

Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 118745976) is 2-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-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-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is CC(C)Nc1nc2c(cc1C(=O)O)CCN(Cc1ccsc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is URUWPCSIRWNKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S.2C2HF3O2/c1-12(2)19-17-15(18(22)23)9-14-3-6-21(7-4-16(14)20-17)10-13-5-8-24-11-13;2*3-2(4,5)1(6)7/h5,8-9,11-12H,3-4,6-7,10H2,1-2H3,(H,19,20)(H,22,23);2*(H,6,7).
What are the key properties of 2-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
2-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.51 g/mol, XLogP of 4.53, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).