tert-butyl 4-[[1-[3-[(5-methoxy-3-pyridinyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate

C32H31F3N4O5 — CID 142428747

About tert-butyl 4-[[1-[3-[(5-methoxy-3-pyridinyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate

tert-butyl 4-[[1-[3-[(5-methoxy-3-pyridinyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate (PubChem CID 142428747) has the molecular formula C32H31F3N4O5 and a molecular weight of 608.62 g/mol. Its IUPAC name is tert-butyl 4-[[1-[3-[(5-methoxy-3-pyridinyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[1-[3-[(5-methoxy-3-pyridinyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate
• PubChem CID: 142428747
• Molecular Formula: C32H31F3N4O5
• Molecular Weight: 608.62 g/mol
• Exact Mass: 608.22
• IUPAC Name: tert-butyl 4-[[1-[3-[(5-methoxy-3-pyridinyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate
• SMILES: COc1cncc(NC(=O)c2cccc(-n3nc(C(F)(F)F)c4c3C(Oc3ccc(C(=O)OC(C)(C)C)cc3)CCC4)c2)c1
• InChI: InChI=1S/C32H31F3N4O5/c1-31(2,3)44-30(41)19-11-13-23(14-12-19)43-26-10-6-9-25-27(26)39(38-28(25)32(33,34)35)22-8-5-7-20(15-22)29(40)37-21-16-24(42-4)18-36-17-21/h5,7-8,11-18,26H,6,9-10H2,1-4H3,(H,37,40)
• InChIKey: OFAHFNSRDQRQAM-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 104.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.62
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[3-[(5-methoxy-3-pyridinyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate?

The IUPAC name of tert-butyl 4-[[1-[3-[(5-methoxy-3-pyridinyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate (CID 142428747) is tert-butyl 4-[[1-[3-[(5-methoxy-3-pyridinyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate.

What is the SMILES notation for tert-butyl 4-[[1-[3-[(5-methoxy-3-pyridinyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate?

The canonical SMILES for tert-butyl 4-[[1-[3-[(5-methoxy-3-pyridinyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate is COc1cncc(NC(=O)c2cccc(-n3nc(C(F)(F)F)c4c3C(Oc3ccc(C(=O)OC(C)(C)C)cc3)CCC4)c2)c1.

What is the InChIKey of tert-butyl 4-[[1-[3-[(5-methoxy-3-pyridinyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate?

The InChIKey is OFAHFNSRDQRQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O5/c1-31(2,3)44-30(41)19-11-13-23(14-12-19)43-26-10-6-9-25-27(26)39(38-28(25)32(33,34)35)22-8-5-7-20(15-22)29(40)37-21-16-24(42-4)18-36-17-21/h5,7-8,11-18,26H,6,9-10H2,1-4H3,(H,37,40).

What are the key properties of tert-butyl 4-[[1-[3-[(5-methoxy-3-pyridinyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate?

tert-butyl 4-[[1-[3-[(5-methoxy-3-pyridinyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate has a molecular weight of 608.62 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[1-[3-[(5-methoxy-3-pyridinyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate is sourced from PubChem (CID 142428747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).