2-[4-[4-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoyl-[(3-tert-butyl-1-methylpyrazol-5-yl)-[[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]carbamoyl]amino]amino]-3-fluorophenoxy]-2-pyridinyl]pyrazol-1-yl]acetamide

C54H60F2N16O6 — CID 87164330

About 2-[4-[4-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoyl-[(3-tert-butyl-1-methylpyrazol-5-yl)-[[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]carbamoyl]amino]amino]-3-fluorophenoxy]-2-pyridinyl]pyrazol-1-yl]acetamide

2-[4-[4-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoyl-[(3-tert-butyl-1-methylpyrazol-5-yl)-[[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]carbamoyl]amino]amino]-3-fluorophenoxy]-2-pyridinyl]pyrazol-1-yl]acetamide (PubChem CID 87164330) has the molecular formula C54H60F2N16O6 and a molecular weight of 1067.18 g/mol. Its IUPAC name is 2-[4-[4-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoyl-[(3-tert-butyl-1-methylpyrazol-5-yl)-[[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]carbamoyl]amino]amino]-3-fluorophenoxy]-2-pyridinyl]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoyl-[(3-tert-butyl-1-methylpyrazol-5-yl)-[[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]carbamoyl]amino]amino]-3-fluorophenoxy]-2-pyridinyl]pyrazol-1-yl]acetamide
• PubChem CID: 87164330
• Molecular Formula: C54H60F2N16O6
• Molecular Weight: 1067.18 g/mol
• Exact Mass: 1066.48
• IUPAC Name: 2-[4-[4-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoyl-[(3-tert-butyl-1-methylpyrazol-5-yl)-[[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]carbamoyl]amino]amino]-3-fluorophenoxy]-2-pyridinyl]pyrazol-1-yl]acetamide
• SMILES: Cn1nc(C(C)(C)C)cc1NC(=O)N(c1ccc(Oc2ccnc(-c3cnn(CC(N)=O)c3)c2)cc1F)N(C(=O)Nc1ccc(Oc2ccnc(-c3cnn(CCN4CCOCC4)c3)c2)cc1F)c1cc(C(C)(C)C)nn1C
• InChI: InChI=1S/C54H60F2N16O6/c1-53(2,3)46-27-49(66(7)64-46)63-52(75)71(45-12-10-37(24-41(45)56)78-39-14-16-59-44(26-39)35-30-61-70(32-35)33-48(57)73)72(50-28-47(54(4,5)6)65-67(50)8)51(74)62-42-11-9-36(23-40(42)55)77-38-13-15-58-43(25-38)34-29-60-69(31-34)18-17-68-19-21-76-22-20-68/h9-16,23-32H,17-22,33H2,1-8H3,(H2,57,73)(H,62,74)(H,63,75)
• InChIKey: CWOGDCACFYZNMR-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 235.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.18
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoyl-[(3-tert-butyl-1-methylpyrazol-5-yl)-[[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]carbamoyl]amino]amino]-3-fluorophenoxy]-2-pyridinyl]pyrazol-1-yl]acetamide?

The IUPAC name of 2-[4-[4-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoyl-[(3-tert-butyl-1-methylpyrazol-5-yl)-[[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]carbamoyl]amino]amino]-3-fluorophenoxy]-2-pyridinyl]pyrazol-1-yl]acetamide (CID 87164330) is 2-[4-[4-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoyl-[(3-tert-butyl-1-methylpyrazol-5-yl)-[[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]carbamoyl]amino]amino]-3-fluorophenoxy]-2-pyridinyl]pyrazol-1-yl]acetamide.

What is the SMILES notation for 2-[4-[4-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoyl-[(3-tert-butyl-1-methylpyrazol-5-yl)-[[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]carbamoyl]amino]amino]-3-fluorophenoxy]-2-pyridinyl]pyrazol-1-yl]acetamide?

The canonical SMILES for 2-[4-[4-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoyl-[(3-tert-butyl-1-methylpyrazol-5-yl)-[[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]carbamoyl]amino]amino]-3-fluorophenoxy]-2-pyridinyl]pyrazol-1-yl]acetamide is Cn1nc(C(C)(C)C)cc1NC(=O)N(c1ccc(Oc2ccnc(-c3cnn(CC(N)=O)c3)c2)cc1F)N(C(=O)Nc1ccc(Oc2ccnc(-c3cnn(CCN4CCOCC4)c3)c2)cc1F)c1cc(C(C)(C)C)nn1C.

What is the InChIKey of 2-[4-[4-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoyl-[(3-tert-butyl-1-methylpyrazol-5-yl)-[[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]carbamoyl]amino]amino]-3-fluorophenoxy]-2-pyridinyl]pyrazol-1-yl]acetamide?

The InChIKey is CWOGDCACFYZNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60F2N16O6/c1-53(2,3)46-27-49(66(7)64-46)63-52(75)71(45-12-10-37(24-41(45)56)78-39-14-16-59-44(26-39)35-30-61-70(32-35)33-48(57)73)72(50-28-47(54(4,5)6)65-67(50)8)51(74)62-42-11-9-36(23-40(42)55)77-38-13-15-58-43(25-38)34-29-60-69(31-34)18-17-68-19-21-76-22-20-68/h9-16,23-32H,17-22,33H2,1-8H3,(H2,57,73)(H,62,74)(H,63,75).

What are the key properties of 2-[4-[4-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoyl-[(3-tert-butyl-1-methylpyrazol-5-yl)-[[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]carbamoyl]amino]amino]-3-fluorophenoxy]-2-pyridinyl]pyrazol-1-yl]acetamide?

2-[4-[4-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoyl-[(3-tert-butyl-1-methylpyrazol-5-yl)-[[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]carbamoyl]amino]amino]-3-fluorophenoxy]-2-pyridinyl]pyrazol-1-yl]acetamide has a molecular weight of 1067.18 g/mol, XLogP of 8.64, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoyl-[(3-tert-butyl-1-methylpyrazol-5-yl)-[[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]carbamoyl]amino]amino]-3-fluorophenoxy]-2-pyridinyl]pyrazol-1-yl]acetamide is sourced from PubChem (CID 87164330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).