5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carboxamide

C33H41FN6O4 — CID 142706361

About 5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carboxamide

5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carboxamide (PubChem CID 142706361) has the molecular formula C33H41FN6O4 and a molecular weight of 604.73 g/mol. Its IUPAC name is 5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carboxamide
• PubChem CID: 142706361
• Molecular Formula: C33H41FN6O4
• Molecular Weight: 604.73 g/mol
• Exact Mass: 604.32
• IUPAC Name: 5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carboxamide
• SMILES: CC(C)NC(=O)CN1CCN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(N)=O)c3)c(CN3CCOCC3)c2)CC1
• InChI: InChI=1S/C33H41FN6O4/c1-23(2)37-31(41)22-39-10-8-38(9-11-39)20-24-6-7-29(26(16-24)21-40-12-14-43-15-13-40)25-4-3-5-28(17-25)44-33-30(32(35)42)18-27(34)19-36-33/h3-7,16-19,23H,8-15,20-22H2,1-2H3,(H2,35,42)(H,37,41)
• InChIKey: NCCDILMLRQRSHO-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 113.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.73
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carboxamide?

The IUPAC name of 5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carboxamide (CID 142706361) is 5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carboxamide.

What is the SMILES notation for 5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carboxamide?

The canonical SMILES for 5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carboxamide is CC(C)NC(=O)CN1CCN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(N)=O)c3)c(CN3CCOCC3)c2)CC1.

What is the InChIKey of 5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carboxamide?

The InChIKey is NCCDILMLRQRSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN6O4/c1-23(2)37-31(41)22-39-10-8-38(9-11-39)20-24-6-7-29(26(16-24)21-40-12-14-43-15-13-40)25-4-3-5-28(17-25)44-33-30(32(35)42)18-27(34)19-36-33/h3-7,16-19,23H,8-15,20-22H2,1-2H3,(H2,35,42)(H,37,41).

What are the key properties of 5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carboxamide?

5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carboxamide has a molecular weight of 604.73 g/mol, XLogP of 3.25, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methyl]phenyl]phenoxy]pyridine-3-carboxamide is sourced from PubChem (CID 142706361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).