4-[4-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide

C39H41Cl2FN8O7 — CID 174300191

About 4-[4-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide

4-[4-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide (PubChem CID 174300191) has the molecular formula C39H41Cl2FN8O7 and a molecular weight of 823.71 g/mol. Its IUPAC name is 4-[4-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide.

Molecular Properties

• Compound Name: 4-[4-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide
• PubChem CID: 174300191
• Molecular Formula: C39H41Cl2FN8O7
• Molecular Weight: 823.71 g/mol
• Exact Mass: 822.25
• IUPAC Name: 4-[4-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide
• SMILES: CC(CCC(=O)NC=O)N1C(=O)c2cccc(OCC(=O)NCCN3CCC(n4cc(-c5cnc(N)c(O[C@H](C)c6c(Cl)ccc(F)c6Cl)c5)cn4)CC3)c2C1=O
• InChI: InChI=1S/C39H41Cl2FN8O7/c1-22(6-9-32(52)46-21-51)50-38(54)27-4-3-5-30(35(27)39(50)55)56-20-33(53)44-12-15-48-13-10-26(11-14-48)49-19-25(18-47-49)24-16-31(37(43)45-17-24)57-23(2)34-28(40)7-8-29(42)36(34)41/h3-5,7-8,16-19,21-23,26H,6,9-15,20H2,1-2H3,(H2,43,45)(H,44,53)(H,46,51,52)/t22?,23-/m1/s1
• InChIKey: FPQIAXVDVHFZCL-OZAIVSQSSA-N
• XLogP: 4.98
• TPSA: 191.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.71
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide?

The IUPAC name of 4-[4-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide (CID 174300191) is 4-[4-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide.

What is the SMILES notation for 4-[4-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide?

The canonical SMILES for 4-[4-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide is CC(CCC(=O)NC=O)N1C(=O)c2cccc(OCC(=O)NCCN3CCC(n4cc(-c5cnc(N)c(O[C@H](C)c6c(Cl)ccc(F)c6Cl)c5)cn4)CC3)c2C1=O.

What is the InChIKey of 4-[4-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide?

The InChIKey is FPQIAXVDVHFZCL-OZAIVSQSSA-N. The full InChI is InChI=1S/C39H41Cl2FN8O7/c1-22(6-9-32(52)46-21-51)50-38(54)27-4-3-5-30(35(27)39(50)55)56-20-33(53)44-12-15-48-13-10-26(11-14-48)49-19-25(18-47-49)24-16-31(37(43)45-17-24)57-23(2)34-28(40)7-8-29(42)36(34)41/h3-5,7-8,16-19,21-23,26H,6,9-15,20H2,1-2H3,(H2,43,45)(H,44,53)(H,46,51,52)/t22?,23-/m1/s1.

What are the key properties of 4-[4-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide?

4-[4-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide has a molecular weight of 823.71 g/mol, XLogP of 4.98, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide is sourced from PubChem (CID 174300191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).