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

C32H34FN7O3 — CID 118524103

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

tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxy-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 118524103) has the molecular formula C32H34FN7O3 and a molecular weight of 583.67 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]-3-methoxy-2-pyridinyl]piperazine-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]-3-methoxy-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 118524103
• Molecular Formula: C32H34FN7O3
• Molecular Weight: 583.67 g/mol
• Exact Mass: 583.27
• IUPAC Name: tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxy-2-pyridinyl]piperazine-1-carboxylate
• SMILES: COc1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(F)c5)c4)c3c2)cnc1N1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C32H34FN7O3/c1-32(2,3)43-31(41)39-10-8-38(9-11-39)30-28(42-4)14-23(16-36-30)22-13-26-27(18-35-29(26)34-15-22)24-17-37-40(20-24)19-21-6-5-7-25(33)12-21/h5-7,12-18,20H,8-11,19H2,1-4H3,(H,34,35)
• InChIKey: WZCBXZMXHNYWLS-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 101.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.67
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-3-methoxy-2-pyridinyl]piperazine-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]-3-methoxy-2-pyridinyl]piperazine-1-carboxylate (CID 118524103) is tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxy-2-pyridinyl]piperazine-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]-3-methoxy-2-pyridinyl]piperazine-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]-3-methoxy-2-pyridinyl]piperazine-1-carboxylate is COc1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(F)c5)c4)c3c2)cnc1N1CCN(C(=O)OC(C)(C)C)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]-3-methoxy-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is WZCBXZMXHNYWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN7O3/c1-32(2,3)43-31(41)39-10-8-38(9-11-39)30-28(42-4)14-23(16-36-30)22-13-26-27(18-35-29(26)34-15-22)24-17-37-40(20-24)19-21-6-5-7-25(33)12-21/h5-7,12-18,20H,8-11,19H2,1-4H3,(H,34,35).

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]-3-methoxy-2-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxy-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 583.67 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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]-3-methoxy-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 118524103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).