tert-butyl N-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl N-[3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;dihydrochloride

C89H81Cl2N19O6 — CID 158697817

About tert-butyl N-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl N-[3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;dihydrochloride

tert-butyl N-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl N-[3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;dihydrochloride (PubChem CID 158697817) has the molecular formula C89H81Cl2N19O6 and a molecular weight of 1583.66 g/mol. Its IUPAC name is tert-butyl N-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl N-[3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl N-[3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;dihydrochloride
• PubChem CID: 158697817
• Molecular Formula: C89H81Cl2N19O6
• Molecular Weight: 1583.66 g/mol
• Exact Mass: 1581.60
• IUPAC Name: tert-butyl N-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl N-[3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;dihydrochloride
• SMILES: CC(C)(C)OC(=O)Nc1cnc2[nH]cc(-c3cn[nH]c3)c2c1.CC(C)(C)OC(=O)Nc1cnc2[nH]cc(-c3cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)c2c1.Cl.Cl.Nc1cnc2[nH]cc(-c3cn[nH]c3)c2c1.O=C(O)c1cnc2[nH]cc(-c3cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)c2c1
• InChI: InChI=1S/C34H31N5O2.C30H22N4O2.C15H17N5O2.C10H9N5.2ClH/c1-33(2,3)41-32(40)38-28-19-29-30(22-36-31(29)35-21-28)24-20-37-39(23-24)34(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27;35-29(36)21-16-26-27(19-32-28(26)31-17-21)22-18-33-34(20-22)30(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;1-15(2,3)22-14(21)20-10-4-11-12(9-5-18-19-6-9)8-17-13(11)16-7-10;11-7-1-8-9(6-2-14-15-3-6)5-13-10(8)12-4-7;;/h4-23H,1-3H3,(H,35,36)(H,38,40);1-20H,(H,31,32)(H,35,36);4-8H,1-3H3,(H,16,17)(H,18,19)(H,20,21);1-5H,11H2,(H,12,13)(H,14,15);2*1H
• InChIKey: ICJQVYCKSAGBLI-UHFFFAOYSA-N
• XLogP: 19.26
• TPSA: 347.70 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1583.66
LogP ≤ 5	19.26
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl N-[3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;dihydrochloride?

The IUPAC name of tert-butyl N-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl N-[3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;dihydrochloride (CID 158697817) is tert-butyl N-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl N-[3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;dihydrochloride.

What is the SMILES notation for tert-butyl N-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl N-[3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;dihydrochloride?

The canonical SMILES for tert-butyl N-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl N-[3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;dihydrochloride is CC(C)(C)OC(=O)Nc1cnc2[nH]cc(-c3cn[nH]c3)c2c1.CC(C)(C)OC(=O)Nc1cnc2[nH]cc(-c3cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)c2c1.Cl.Cl.Nc1cnc2[nH]cc(-c3cn[nH]c3)c2c1.O=C(O)c1cnc2[nH]cc(-c3cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)c2c1.

What is the InChIKey of tert-butyl N-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl N-[3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;dihydrochloride?

The InChIKey is ICJQVYCKSAGBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O2.C30H22N4O2.C15H17N5O2.C10H9N5.2ClH/c1-33(2,3)41-32(40)38-28-19-29-30(22-36-31(29)35-21-28)24-20-37-39(23-24)34(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27;35-29(36)21-16-26-27(19-32-28(26)31-17-21)22-18-33-34(20-22)30(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;1-15(2,3)22-14(21)20-10-4-11-12(9-5-18-19-6-9)8-17-13(11)16-7-10;11-7-1-8-9(6-2-14-15-3-6)5-13-10(8)12-4-7;;/h4-23H,1-3H3,(H,35,36)(H,38,40);1-20H,(H,31,32)(H,35,36);4-8H,1-3H3,(H,16,17)(H,18,19)(H,20,21);1-5H,11H2,(H,12,13)(H,14,15);2*1H.

What are the key properties of tert-butyl N-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl N-[3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;dihydrochloride?

tert-butyl N-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl N-[3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;dihydrochloride has a molecular weight of 1583.66 g/mol, XLogP of 19.26, 15 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl N-[3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;dihydrochloride is sourced from PubChem (CID 158697817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).