N-[4-chloro-3-[5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide

C27H33ClN6O2Si — CID 160509477

About N-[4-chloro-3-[5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide

N-[4-chloro-3-[5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 160509477) has the molecular formula C27H33ClN6O2Si and a molecular weight of 537.14 g/mol. Its IUPAC name is N-[4-chloro-3-[5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide
• PubChem CID: 160509477
• Molecular Formula: C27H33ClN6O2Si
• Molecular Weight: 537.14 g/mol
• Exact Mass: 536.21
• IUPAC Name: N-[4-chloro-3-[5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide
• SMILES: C[Si](C)(C)CCOCn1cnc(-c2cnc3c(c2)CC(c2cc(NC(=O)N4CCCC4)ccc2Cl)=N3)c1
• InChI: InChI=1S/C27H33ClN6O2Si/c1-37(2,3)11-10-36-18-33-16-25(30-17-33)20-12-19-13-24(32-26(19)29-15-20)22-14-21(6-7-23(22)28)31-27(35)34-8-4-5-9-34/h6-7,12,14-17H,4-5,8-11,13,18H2,1-3H3,(H,31,35)
• InChIKey: QSVVPYXPPJVOQA-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.14
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide?

The IUPAC name of N-[4-chloro-3-[5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide (CID 160509477) is N-[4-chloro-3-[5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide.

What is the SMILES notation for N-[4-chloro-3-[5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide?

The canonical SMILES for N-[4-chloro-3-[5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide is C[Si](C)(C)CCOCn1cnc(-c2cnc3c(c2)CC(c2cc(NC(=O)N4CCCC4)ccc2Cl)=N3)c1.

What is the InChIKey of N-[4-chloro-3-[5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide?

The InChIKey is QSVVPYXPPJVOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6O2Si/c1-37(2,3)11-10-36-18-33-16-25(30-17-33)20-12-19-13-24(32-26(19)29-15-20)22-14-21(6-7-23(22)28)31-27(35)34-8-4-5-9-34/h6-7,12,14-17H,4-5,8-11,13,18H2,1-3H3,(H,31,35).

What are the key properties of N-[4-chloro-3-[5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide?

N-[4-chloro-3-[5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 537.14 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 160509477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).