3-[(3R)-3-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C42H52BBrN14O4 — CID 167709015

IUPAC3-[(3R)-3-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2ccn[nH]2)OC1(C)C.N#CCC(=O)N1CCC[C@@H](Nc2c(Br)cnc3[nH]ccc23)C1.[H]/N=C\C=C(/N)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)CC#N)C1
InChIInChI=1S/C18H21N7O.C15H16BrN5O.C9H15BN2O2/c19-6-3-15(21)14-10-23-18-13(5-8-22-18)17(14)24-12-2-1-9-25(11-12)16(26)4-7-20;16-12-8-19-15-11(4-6-18-15)14(12)20-10-2-1-7-21(9-10)13(22)3-5-17;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7/h3,5-6,8,10,12,19H,1-2,4,9,11,21H2,(H2,22,23,24);4,6,8,10H,1-3,7,9H2,(H2,18,19,20);5-6H,1-4H3,(H,11,12)/b15-3-,19-6-;;/t12-;10-;/m11./s1
InChIKeyZNTATTUYNKGQOR-OUCSHLIHSA-N
MW907.69 g/mol
LogP5.18
Rot. Bonds9

About 3-[(3R)-3-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

3-[(3R)-3-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 167709015) has the molecular formula C42H52BBrN14O4 and a molecular weight of 907.69 g/mol. Its IUPAC name is 3-[(3R)-3-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name3-[(3R)-3-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID167709015
Molecular FormulaC42H52BBrN14O4
Molecular Weight907.69 g/mol
Exact Mass906.36
IUPAC Name3-[(3R)-3-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2ccn[nH]2)OC1(C)C.N#CCC(=O)N1CCC[C@@H](Nc2c(Br)cnc3[nH]ccc23)C1.[H]/N=C\C=C(/N)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)CC#N)C1
InChIInChI=1S/C18H21N7O.C15H16BrN5O.C9H15BN2O2/c19-6-3-15(21)14-10-23-18-13(5-8-22-18)17(14)24-12-2-1-9-25(11-12)16(26)4-7-20;16-12-8-19-15-11(4-6-18-15)14(12)20-10-2-1-7-21(9-10)13(22)3-5-17;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7/h3,5-6,8,10,12,19H,1-2,4,9,11,21H2,(H2,22,23,24);4,6,8,10H,1-3,7,9H2,(H2,18,19,20);5-6H,1-4H3,(H,11,12)/b15-3-,19-6-;;/t12-;10-;/m11./s1
InChIKeyZNTATTUYNKGQOR-OUCSHLIHSA-N
XLogP5.18
TPSA266.63 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500907.69
LogP ≤ 55.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[(3R)-3-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole with MolForge

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Related Compounds

4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67277160
cyclopropylmethyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138624650
3-[(3R)-3-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 162174537
3-[(3R)-3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155253897
4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67277273
3-[(3R)-3-[[5-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155254054
3-[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155253839
3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile
CID 155254089
3-[3-[[5-(5-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155253914
2-cyano-N-[1-[4-[4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylacetamide
CID 155254053
(3R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid
CID 155253964
methyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595580

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The IUPAC name of 3-[(3R)-3-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 167709015) is 3-[(3R)-3-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
What is the SMILES notation for 3-[(3R)-3-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The canonical SMILES for 3-[(3R)-3-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC1(C)OB(c2ccn[nH]2)OC1(C)C.N#CCC(=O)N1CCC[C@@H](Nc2c(Br)cnc3[nH]ccc23)C1.[H]/N=C\C=C(/N)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)CC#N)C1.
What is the InChIKey of 3-[(3R)-3-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The InChIKey is ZNTATTUYNKGQOR-OUCSHLIHSA-N. The full InChI is InChI=1S/C18H21N7O.C15H16BrN5O.C9H15BN2O2/c19-6-3-15(21)14-10-23-18-13(5-8-22-18)17(14)24-12-2-1-9-25(11-12)16(26)4-7-20;16-12-8-19-15-11(4-6-18-15)14(12)20-10-2-1-7-21(9-10)13(22)3-5-17;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7/h3,5-6,8,10,12,19H,1-2,4,9,11,21H2,(H2,22,23,24);4,6,8,10H,1-3,7,9H2,(H2,18,19,20);5-6H,1-4H3,(H,11,12)/b15-3-,19-6-;;/t12-;10-;/m11./s1.
What are the key properties of 3-[(3R)-3-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
3-[(3R)-3-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 907.69 g/mol, XLogP of 5.18, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[5-[(Z)-1-amino-3-iminoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 167709015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).