cis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide

C25H32F2N4O4Si — CID 163251006

About cis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 163251006) has the molecular formula C25H32F2N4O4Si and a molecular weight of 518.64 g/mol. Its IUPAC name is cis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
• PubChem CID: 163251006
• Molecular Formula: C25H32F2N4O4Si
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.22
• IUPAC Name: cis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
• SMILES: CCOc1c(F)cnc(OC)c1-c1cn(COCC[Si](C)(C)C)c2nc(NC(=O)[C@@H]3C[C@@H]3F)ccc12
• InChI: InChI=1S/C25H32F2N4O4Si/c1-6-35-22-19(27)12-28-25(33-2)21(22)17-13-31(14-34-9-10-36(3,4)5)23-15(17)7-8-20(29-23)30-24(32)16-11-18(16)26/h7-8,12-13,16,18H,6,9-11,14H2,1-5H3,(H,29,30,32)/t16-,18+/m1/s1
• InChIKey: XCTZQSKPINTDOM-AEFFLSMTSA-N
• XLogP: 5.25
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 cis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?

The IUPAC name of cis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide (CID 163251006) is cis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?

The canonical SMILES for cis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide is CCOc1c(F)cnc(OC)c1-c1cn(COCC[Si](C)(C)C)c2nc(NC(=O)[C@@H]3C[C@@H]3F)ccc12.

What is the InChIKey of cis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?

The InChIKey is XCTZQSKPINTDOM-AEFFLSMTSA-N. The full InChI is InChI=1S/C25H32F2N4O4Si/c1-6-35-22-19(27)12-28-25(33-2)21(22)17-13-31(14-34-9-10-36(3,4)5)23-15(17)7-8-20(29-23)30-24(32)16-11-18(16)26/h7-8,12-13,16,18H,6,9-11,14H2,1-5H3,(H,29,30,32)/t16-,18+/m1/s1.

What are the key properties of cis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?

cis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 518.64 g/mol, XLogP of 5.25, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-N-[3-(4-ethoxy-5-fluoro-2-methoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 163251006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).