4-[[1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid;propane

C31H29F5N4O5 — CID 170619718

About 4-[[1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid;propane

4-[[1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid;propane (PubChem CID 170619718) has the molecular formula C31H29F5N4O5 and a molecular weight of 632.59 g/mol. Its IUPAC name is 4-[[1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid;propane.

Molecular Properties

• Compound Name: 4-[[1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid;propane
• PubChem CID: 170619718
• Molecular Formula: C31H29F5N4O5
• Molecular Weight: 632.59 g/mol
• Exact Mass: 632.21
• IUPAC Name: 4-[[1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid;propane
• SMILES: CCC.O=C(O)c1ccc(OC2CCCc3c(C(F)(F)F)nn(-c4ccnc(NCc5ccc6c(c5)OC(F)(F)O6)c4)c32)cc1
• InChI: InChI=1S/C28H21F5N4O5.C3H8/c29-27(30,31)25-19-2-1-3-21(40-18-7-5-16(6-8-18)26(38)39)24(19)37(36-25)17-10-11-34-23(13-17)35-14-15-4-9-20-22(12-15)42-28(32,33)41-20;1-3-2/h4-13,21H,1-3,14H2,(H,34,35)(H,38,39);3H2,1-2H3
• InChIKey: WCCNNLYUPHSJIQ-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 107.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.59
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid;propane?

The IUPAC name of 4-[[1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid;propane (CID 170619718) is 4-[[1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid;propane.

What is the SMILES notation for 4-[[1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid;propane?

The canonical SMILES for 4-[[1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid;propane is CCC.O=C(O)c1ccc(OC2CCCc3c(C(F)(F)F)nn(-c4ccnc(NCc5ccc6c(c5)OC(F)(F)O6)c4)c32)cc1.

What is the InChIKey of 4-[[1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid;propane?

The InChIKey is WCCNNLYUPHSJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F5N4O5.C3H8/c29-27(30,31)25-19-2-1-3-21(40-18-7-5-16(6-8-18)26(38)39)24(19)37(36-25)17-10-11-34-23(13-17)35-14-15-4-9-20-22(12-15)42-28(32,33)41-20;1-3-2/h4-13,21H,1-3,14H2,(H,34,35)(H,38,39);3H2,1-2H3.

What are the key properties of 4-[[1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid;propane?

4-[[1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid;propane has a molecular weight of 632.59 g/mol, XLogP of 7.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]-4-pyridinyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid;propane is sourced from PubChem (CID 170619718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).