(1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid

C18H23F3N4O7 — CID 154916183

IUPAC(1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCn1nc(C)c(NC(=O)CN2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O5.C2HF3O2/c1-4-20-10(3)12(9(2)18-20)17-11(21)5-19-7-15(13(22)23)6-16(15,8-19)14(24)25;3-2(4,5)1(6)7/h4-8H2,1-3H3,(H,17,21)(H,22,23)(H,24,25);(H,6,7)/t15-,16+;
InChIKeyCMRWBXYQBCMVNO-FAESNJTISA-N
MW464.40 g/mol
LogP0.95
Rot. Bonds6

About (1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid

(1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 154916183) has the molecular formula C18H23F3N4O7 and a molecular weight of 464.40 g/mol. Its IUPAC name is (1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID154916183
Molecular FormulaC18H23F3N4O7
Molecular Weight464.40 g/mol
Exact Mass464.15
IUPAC Name(1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCn1nc(C)c(NC(=O)CN2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O5.C2HF3O2/c1-4-20-10(3)12(9(2)18-20)17-11(21)5-19-7-15(13(22)23)6-16(15,8-19)14(24)25;3-2(4,5)1(6)7/h4-8H2,1-3H3,(H,17,21)(H,22,23)(H,24,25);(H,6,7)/t15-,16+;
InChIKeyCMRWBXYQBCMVNO-FAESNJTISA-N
XLogP0.95
TPSA162.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid (CID 154916183) is (1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid is CCn1nc(C)c(NC(=O)CN2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is CMRWBXYQBCMVNO-FAESNJTISA-N. The full InChI is InChI=1S/C16H22N4O5.C2HF3O2/c1-4-20-10(3)12(9(2)18-20)17-11(21)5-19-7-15(13(22)23)6-16(15,8-19)14(24)25;3-2(4,5)1(6)7/h4-8H2,1-3H3,(H,17,21)(H,22,23)(H,24,25);(H,6,7)/t15-,16+;.
What are the key properties of (1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
(1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 464.40 g/mol, XLogP of 0.95, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154916183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).