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

C16H19F3N4O7 — CID 154916071

IUPAC(1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nn(C)cc1NC(=O)CN1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N4O5.C2HF3O2/c1-8-9(3-17(2)16-8)15-10(19)4-18-6-13(11(20)21)5-14(13,7-18)12(22)23;3-2(4,5)1(6)7/h3H,4-7H2,1-2H3,(H,15,19)(H,20,21)(H,22,23);(H,6,7)/t13-,14+;
InChIKeyAKYWXSLCYYBSFQ-KAECKJJSSA-N
MW436.34 g/mol
LogP0.16
Rot. Bonds5

About (1S,5R)-3-[2-[(1,3-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-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 154916071) has the molecular formula C16H19F3N4O7 and a molecular weight of 436.34 g/mol. Its IUPAC name is (1S,5R)-3-[2-[(1,3-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-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID154916071
Molecular FormulaC16H19F3N4O7
Molecular Weight436.34 g/mol
Exact Mass436.12
IUPAC Name(1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nn(C)cc1NC(=O)CN1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N4O5.C2HF3O2/c1-8-9(3-17(2)16-8)15-10(19)4-18-6-13(11(20)21)5-14(13,7-18)12(22)23;3-2(4,5)1(6)7/h3H,4-7H2,1-2H3,(H,15,19)(H,20,21)(H,22,23);(H,6,7)/t13-,14+;
InChIKeyAKYWXSLCYYBSFQ-KAECKJJSSA-N
XLogP0.16
TPSA162.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1S,3R)-2,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 122066423
cis-(1S,3R)-3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066690
rel-(1R,5S)-3-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
CID 135095611
(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
(1S,5R)-3-[(2-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
CID 154918406
3-[(1,3-Dimethylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102803854
cis-(1R,3S)-3-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114093141
cis-(1S,3R)-3-[(1-cyclopentyl-5-methylpyrazol-4-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066371
rel-(1R,5S)-3-{2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl}-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid trifluoroacetate
CID 135093569
(1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
CID 135095690
(3aR,7aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137342857

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[2-[(1,3-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-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid (CID 154916071) is (1S,5R)-3-[2-[(1,3-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-[(1,3-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-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid is Cc1nn(C)cc1NC(=O)CN1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AKYWXSLCYYBSFQ-KAECKJJSSA-N. The full InChI is InChI=1S/C14H18N4O5.C2HF3O2/c1-8-9(3-17(2)16-8)15-10(19)4-18-6-13(11(20)21)5-14(13,7-18)12(22)23;3-2(4,5)1(6)7/h3H,4-7H2,1-2H3,(H,15,19)(H,20,21)(H,22,23);(H,6,7)/t13-,14+;.
What are the key properties of (1S,5R)-3-[2-[(1,3-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-[(1,3-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 436.34 g/mol, XLogP of 0.16, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[2-[(1,3-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 154916071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).