tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate

C32H33FN6O2 — CID 118524089

About tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate (PubChem CID 118524089) has the molecular formula C32H33FN6O2 and a molecular weight of 552.65 g/mol. Its IUPAC name is tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate
• PubChem CID: 118524089
• Molecular Formula: C32H33FN6O2
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.26
• IUPAC Name: tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2ccc(-c3cnc4[nH]cc(-c5cnn(Cc6cccc(F)c6)c5)c4c3)cn2)CC1
• InChI: InChI=1S/C32H33FN6O2/c1-32(2,3)41-31(40)38-11-9-22(10-12-38)29-8-7-23(15-34-29)24-14-27-28(18-36-30(27)35-16-24)25-17-37-39(20-25)19-21-5-4-6-26(33)13-21/h4-8,13-18,20,22H,9-12,19H2,1-3H3,(H,35,36)
• InChIKey: DMUOZTPBIYIXID-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate (CID 118524089) is tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(-c3cnc4[nH]cc(-c5cnn(Cc6cccc(F)c6)c5)c4c3)cn2)CC1.

What is the InChIKey of tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate?

The InChIKey is DMUOZTPBIYIXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O2/c1-32(2,3)41-31(40)38-11-9-22(10-12-38)29-8-7-23(15-34-29)24-14-27-28(18-36-30(27)35-16-24)25-17-37-39(20-25)19-21-5-4-6-26(33)13-21/h4-8,13-18,20,22H,9-12,19H2,1-3H3,(H,35,36).

What are the key properties of tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate?

tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate has a molecular weight of 552.65 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 118524089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).