4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid

C19H20F3N5O5 — CID 138595547

IUPAC4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CCN(C(=O)CC#N)C[C@@H]1Nc1c(C(=O)O)cnc2[nH]ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N5O3.C2HF3O2/c1-10-4-7-22(14(23)2-5-18)9-13(10)21-15-11-3-6-19-16(11)20-8-12(15)17(24)25;3-2(4,5)1(6)7/h3,6,8,10,13H,2,4,7,9H2,1H3,(H,24,25)(H2,19,20,21);(H,6,7)/t10-,13+;/m1./s1
InChIKeySOYFBEBTJPZVCB-HTKOBJQYSA-N
MW455.39 g/mol
LogP2.46
Rot. Bonds4

About 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid

4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 138595547) has the molecular formula C19H20F3N5O5 and a molecular weight of 455.39 g/mol. Its IUPAC name is 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID138595547
Molecular FormulaC19H20F3N5O5
Molecular Weight455.39 g/mol
Exact Mass455.14
IUPAC Name4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CCN(C(=O)CC#N)C[C@@H]1Nc1c(C(=O)O)cnc2[nH]ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N5O3.C2HF3O2/c1-10-4-7-22(14(23)2-5-18)9-13(10)21-15-11-3-6-19-16(11)20-8-12(15)17(24)25;3-2(4,5)1(6)7/h3,6,8,10,13H,2,4,7,9H2,1H3,(H,24,25)(H2,19,20,21);(H,6,7)/t10-,13+;/m1./s1
InChIKeySOYFBEBTJPZVCB-HTKOBJQYSA-N
XLogP2.46
TPSA159.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

methyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595580
ethyl 4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595504
propyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595511
4-[[(3R,4R)-1-(2-cyanoethyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 175056036
4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67277160
4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67277273
3-[(3R)-3-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 162174537
methyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595526
(3R,4R)-1-benzyl-4-methylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane
CID 158059184
4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 166943269
cyclopropylmethyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138624650
3-[4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 158802221

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 138595547) is 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid is C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1Nc1c(C(=O)O)cnc2[nH]ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SOYFBEBTJPZVCB-HTKOBJQYSA-N. The full InChI is InChI=1S/C17H19N5O3.C2HF3O2/c1-10-4-7-22(14(23)2-5-18)9-13(10)21-15-11-3-6-19-16(11)20-8-12(15)17(24)25;3-2(4,5)1(6)7/h3,6,8,10,13H,2,4,7,9H2,1H3,(H,24,25)(H2,19,20,21);(H,6,7)/t10-,13+;/m1./s1.
What are the key properties of 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid?
4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 455.39 g/mol, XLogP of 2.46, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138595547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).