5-(4-bromo-1-propan-2-ylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridine;4-[1-propan-2-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C42H48BBrN12O2 — CID 161075251

IUPAC5-(4-bromo-1-propan-2-ylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridine;4-[1-propan-2-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCC(C)n1cc(-c2ccnc(N)c2)c(-c2cnc3[nH]ccc3c2)n1.CC(C)n1cc(Br)c(-c2cnc3[nH]ccc3c2)n1.CC1(C)OB(c2ccnc(N)c2)OC1(C)C
InChIInChI=1S/C18H18N6.C13H13BrN4.C11H17BN2O2/c1-11(2)24-10-15(12-3-5-20-16(19)8-12)17(23-24)14-7-13-4-6-21-18(13)22-9-14;1-8(2)18-7-11(14)12(17-18)10-5-9-3-4-15-13(9)16-6-10;1-10(2)11(3,4)16-12(15-10)8-5-6-14-9(13)7-8/h3-11H,1-2H3,(H2,19,20)(H,21,22);3-8H,1-2H3,(H,15,16);5-7H,1-4H3,(H2,13,14)
InChIKeyUFEKBSGXFGDZGT-UHFFFAOYSA-N
MW843.64 g/mol
LogP8.38
Rot. Bonds6

About 5-(4-bromo-1-propan-2-ylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridine;4-[1-propan-2-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

5-(4-bromo-1-propan-2-ylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridine;4-[1-propan-2-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 161075251) has the molecular formula C42H48BBrN12O2 and a molecular weight of 843.64 g/mol. Its IUPAC name is 5-(4-bromo-1-propan-2-ylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridine;4-[1-propan-2-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-(4-bromo-1-propan-2-ylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridine;4-[1-propan-2-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
PubChem CID161075251
Molecular FormulaC42H48BBrN12O2
Molecular Weight843.64 g/mol
Exact Mass842.33
IUPAC Name5-(4-bromo-1-propan-2-ylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridine;4-[1-propan-2-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCC(C)n1cc(-c2ccnc(N)c2)c(-c2cnc3[nH]ccc3c2)n1.CC(C)n1cc(Br)c(-c2cnc3[nH]ccc3c2)n1.CC1(C)OB(c2ccnc(N)c2)OC1(C)C
InChIInChI=1S/C18H18N6.C13H13BrN4.C11H17BN2O2/c1-11(2)24-10-15(12-3-5-20-16(19)8-12)17(23-24)14-7-13-4-6-21-18(13)22-9-14;1-8(2)18-7-11(14)12(17-18)10-5-9-3-4-15-13(9)16-6-10;1-10(2)11(3,4)16-12(15-10)8-5-6-14-9(13)7-8/h3-11H,1-2H3,(H2,19,20)(H,21,22);3-8H,1-2H3,(H,15,16);5-7H,1-4H3,(H2,13,14)
InChIKeyUFEKBSGXFGDZGT-UHFFFAOYSA-N
XLogP8.38
TPSA189.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.64
LogP ≤ 58.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-(4-bromo-1-propan-2-ylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridine;4-[1-propan-2-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-1-propan-2-ylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridine;4-[1-propan-2-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The IUPAC name of 5-(4-bromo-1-propan-2-ylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridine;4-[1-propan-2-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 161075251) is 5-(4-bromo-1-propan-2-ylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridine;4-[1-propan-2-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.
What is the SMILES notation for 5-(4-bromo-1-propan-2-ylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridine;4-[1-propan-2-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The canonical SMILES for 5-(4-bromo-1-propan-2-ylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridine;4-[1-propan-2-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is CC(C)n1cc(-c2ccnc(N)c2)c(-c2cnc3[nH]ccc3c2)n1.CC(C)n1cc(Br)c(-c2cnc3[nH]ccc3c2)n1.CC1(C)OB(c2ccnc(N)c2)OC1(C)C.
What is the InChIKey of 5-(4-bromo-1-propan-2-ylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridine;4-[1-propan-2-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is UFEKBSGXFGDZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6.C13H13BrN4.C11H17BN2O2/c1-11(2)24-10-15(12-3-5-20-16(19)8-12)17(23-24)14-7-13-4-6-21-18(13)22-9-14;1-8(2)18-7-11(14)12(17-18)10-5-9-3-4-15-13(9)16-6-10;1-10(2)11(3,4)16-12(15-10)8-5-6-14-9(13)7-8/h3-11H,1-2H3,(H2,19,20)(H,21,22);3-8H,1-2H3,(H,15,16);5-7H,1-4H3,(H2,13,14).
What are the key properties of 5-(4-bromo-1-propan-2-ylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridine;4-[1-propan-2-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
5-(4-bromo-1-propan-2-ylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridine;4-[1-propan-2-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 843.64 g/mol, XLogP of 8.38, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-1-propan-2-ylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridine;4-[1-propan-2-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 161075251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).