N-[2-[2-[3-[6-[2-[2-ethoxy-3-[5-[[(2-fluorocyclopropyl)-hydroxymethyl]amino]-1-methylpyrrolo[2,3-c]pyridin-2-yl]-4-pyridinyl]ethoxy]-5-[5-[(2-fluorocyclopropanecarbonyl)amino]-1-methylpyrrolo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]propyl]-3-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide

C57H56F3N13O5 — CID 163252258

About N-[2-[2-[3-[6-[2-[2-ethoxy-3-[5-[[(2-fluorocyclopropyl)-hydroxymethyl]amino]-1-methylpyrrolo[2,3-c]pyridin-2-yl]-4-pyridinyl]ethoxy]-5-[5-[(2-fluorocyclopropanecarbonyl)amino]-1-methylpyrrolo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]propyl]-3-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide

N-[2-[2-[3-[6-[2-[2-ethoxy-3-[5-[[(2-fluorocyclopropyl)-hydroxymethyl]amino]-1-methylpyrrolo[2,3-c]pyridin-2-yl]-4-pyridinyl]ethoxy]-5-[5-[(2-fluorocyclopropanecarbonyl)amino]-1-methylpyrrolo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]propyl]-3-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 163252258) has the molecular formula C57H56F3N13O5 and a molecular weight of 1060.15 g/mol. Its IUPAC name is N-[2-[2-[3-[6-[2-[2-ethoxy-3-[5-[[(2-fluorocyclopropyl)-hydroxymethyl]amino]-1-methylpyrrolo[2,3-c]pyridin-2-yl]-4-pyridinyl]ethoxy]-5-[5-[(2-fluorocyclopropanecarbonyl)amino]-1-methylpyrrolo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]propyl]-3-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[3-[6-[2-[2-ethoxy-3-[5-[[(2-fluorocyclopropyl)-hydroxymethyl]amino]-1-methylpyrrolo[2,3-c]pyridin-2-yl]-4-pyridinyl]ethoxy]-5-[5-[(2-fluorocyclopropanecarbonyl)amino]-1-methylpyrrolo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]propyl]-3-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
• PubChem CID: 163252258
• Molecular Formula: C57H56F3N13O5
• Molecular Weight: 1060.15 g/mol
• Exact Mass: 1059.45
• IUPAC Name: N-[2-[2-[3-[6-[2-[2-ethoxy-3-[5-[[(2-fluorocyclopropyl)-hydroxymethyl]amino]-1-methylpyrrolo[2,3-c]pyridin-2-yl]-4-pyridinyl]ethoxy]-5-[5-[(2-fluorocyclopropanecarbonyl)amino]-1-methylpyrrolo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]propyl]-3-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
• SMILES: CCOc1nccc(CCOc2ncnc(CCCc3ncccc3-c3cc4cc(NC(=O)C5CC5F)ncc4n3C)c2-c2cc3cc(NC(=O)C4CC4F)ncc3n2C)c1-c1cc2cc(NC(O)C3CC3F)ncc2n1C
• InChI: InChI=1S/C57H56F3N13O5/c1-5-77-56-51(43-17-31-20-49(64-26-46(31)72(43)3)69-54(75)35-23-38(35)59)29(11-14-62-56)12-15-78-57-52(44-18-32-21-50(65-27-47(32)73(44)4)70-55(76)36-24-39(36)60)41(66-28-67-57)10-6-9-40-33(8-7-13-61-40)42-16-30-19-48(63-25-45(30)71(42)2)68-53(74)34-22-37(34)58/h7-8,11,13-14,16-21,25-28,34-39,54,75H,5-6,9-10,12,15,22-24H2,1-4H3,(H,64,69)(H,63,68,74)(H,65,70,76)
• InChIKey: CVOOBHWWCVETTD-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 213.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.15
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-[6-[2-[2-ethoxy-3-[5-[[(2-fluorocyclopropyl)-hydroxymethyl]amino]-1-methylpyrrolo[2,3-c]pyridin-2-yl]-4-pyridinyl]ethoxy]-5-[5-[(2-fluorocyclopropanecarbonyl)amino]-1-methylpyrrolo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]propyl]-3-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?

The IUPAC name of N-[2-[2-[3-[6-[2-[2-ethoxy-3-[5-[[(2-fluorocyclopropyl)-hydroxymethyl]amino]-1-methylpyrrolo[2,3-c]pyridin-2-yl]-4-pyridinyl]ethoxy]-5-[5-[(2-fluorocyclopropanecarbonyl)amino]-1-methylpyrrolo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]propyl]-3-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide (CID 163252258) is N-[2-[2-[3-[6-[2-[2-ethoxy-3-[5-[[(2-fluorocyclopropyl)-hydroxymethyl]amino]-1-methylpyrrolo[2,3-c]pyridin-2-yl]-4-pyridinyl]ethoxy]-5-[5-[(2-fluorocyclopropanecarbonyl)amino]-1-methylpyrrolo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]propyl]-3-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide.

What is the SMILES notation for N-[2-[2-[3-[6-[2-[2-ethoxy-3-[5-[[(2-fluorocyclopropyl)-hydroxymethyl]amino]-1-methylpyrrolo[2,3-c]pyridin-2-yl]-4-pyridinyl]ethoxy]-5-[5-[(2-fluorocyclopropanecarbonyl)amino]-1-methylpyrrolo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]propyl]-3-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?

The canonical SMILES for N-[2-[2-[3-[6-[2-[2-ethoxy-3-[5-[[(2-fluorocyclopropyl)-hydroxymethyl]amino]-1-methylpyrrolo[2,3-c]pyridin-2-yl]-4-pyridinyl]ethoxy]-5-[5-[(2-fluorocyclopropanecarbonyl)amino]-1-methylpyrrolo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]propyl]-3-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide is CCOc1nccc(CCOc2ncnc(CCCc3ncccc3-c3cc4cc(NC(=O)C5CC5F)ncc4n3C)c2-c2cc3cc(NC(=O)C4CC4F)ncc3n2C)c1-c1cc2cc(NC(O)C3CC3F)ncc2n1C.

What is the InChIKey of N-[2-[2-[3-[6-[2-[2-ethoxy-3-[5-[[(2-fluorocyclopropyl)-hydroxymethyl]amino]-1-methylpyrrolo[2,3-c]pyridin-2-yl]-4-pyridinyl]ethoxy]-5-[5-[(2-fluorocyclopropanecarbonyl)amino]-1-methylpyrrolo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]propyl]-3-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?

The InChIKey is CVOOBHWWCVETTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H56F3N13O5/c1-5-77-56-51(43-17-31-20-49(64-26-46(31)72(43)3)69-54(75)35-23-38(35)59)29(11-14-62-56)12-15-78-57-52(44-18-32-21-50(65-27-47(32)73(44)4)70-55(76)36-24-39(36)60)41(66-28-67-57)10-6-9-40-33(8-7-13-61-40)42-16-30-19-48(63-25-45(30)71(42)2)68-53(74)34-22-37(34)58/h7-8,11,13-14,16-21,25-28,34-39,54,75H,5-6,9-10,12,15,22-24H2,1-4H3,(H,64,69)(H,63,68,74)(H,65,70,76).

What are the key properties of N-[2-[2-[3-[6-[2-[2-ethoxy-3-[5-[[(2-fluorocyclopropyl)-hydroxymethyl]amino]-1-methylpyrrolo[2,3-c]pyridin-2-yl]-4-pyridinyl]ethoxy]-5-[5-[(2-fluorocyclopropanecarbonyl)amino]-1-methylpyrrolo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]propyl]-3-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?

N-[2-[2-[3-[6-[2-[2-ethoxy-3-[5-[[(2-fluorocyclopropyl)-hydroxymethyl]amino]-1-methylpyrrolo[2,3-c]pyridin-2-yl]-4-pyridinyl]ethoxy]-5-[5-[(2-fluorocyclopropanecarbonyl)amino]-1-methylpyrrolo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]propyl]-3-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 1060.15 g/mol, XLogP of 8.80, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[3-[6-[2-[2-ethoxy-3-[5-[[(2-fluorocyclopropyl)-hydroxymethyl]amino]-1-methylpyrrolo[2,3-c]pyridin-2-yl]-4-pyridinyl]ethoxy]-5-[5-[(2-fluorocyclopropanecarbonyl)amino]-1-methylpyrrolo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]propyl]-3-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 163252258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).