tert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate

C39H37F2N7O7 — CID 150134218

About tert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate

tert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate (PubChem CID 150134218) has the molecular formula C39H37F2N7O7 and a molecular weight of 753.76 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate
• PubChem CID: 150134218
• Molecular Formula: C39H37F2N7O7
• Molecular Weight: 753.76 g/mol
• Exact Mass: 753.27
• IUPAC Name: tert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate
• SMILES: Cn1ncc2cc(Oc3ccc(NC(=O)c4ccc(NC(=O)OC(C)(C)C)n(-c5ccc(F)cc5)c4=O)cc3F)c(-c3cnn(C(=O)OC(C)(C)C)c3)cc21
• InChI: InChI=1S/C39H37F2N7O7/c1-38(2,3)54-36(51)45-33-15-13-27(35(50)48(33)26-11-8-24(40)9-12-26)34(49)44-25-10-14-31(29(41)17-25)53-32-16-22-19-42-46(7)30(22)18-28(32)23-20-43-47(21-23)37(52)55-39(4,5)6/h8-21H,1-7H3,(H,44,49)(H,45,51)
• InChIKey: FBWZHOAYRVWGGZ-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 160.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.76
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate (CID 150134218) is tert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate is Cn1ncc2cc(Oc3ccc(NC(=O)c4ccc(NC(=O)OC(C)(C)C)n(-c5ccc(F)cc5)c4=O)cc3F)c(-c3cnn(C(=O)OC(C)(C)C)c3)cc21.

What is the InChIKey of tert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate?

The InChIKey is FBWZHOAYRVWGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F2N7O7/c1-38(2,3)54-36(51)45-33-15-13-27(35(50)48(33)26-11-8-24(40)9-12-26)34(49)44-25-10-14-31(29(41)17-25)53-32-16-22-19-42-46(7)30(22)18-28(32)23-20-43-47(21-23)37(52)55-39(4,5)6/h8-21H,1-7H3,(H,44,49)(H,45,51).

What are the key properties of tert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate?

tert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate has a molecular weight of 753.76 g/mol, XLogP of 8.04, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[2-fluoro-4-[[1-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyridine-3-carbonyl]amino]phenoxy]-1-methylindazol-6-yl]pyrazole-1-carboxylate is sourced from PubChem (CID 150134218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).