4-[[(7R)-1-[3-[[2-(difluoromethoxy)-4-pyridinyl]-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-7-yl]oxy]benzoic acid

C28H21F5N4O6 — CID 155316947

About 4-[[(7R)-1-[3-[[2-(difluoromethoxy)-4-pyridinyl]-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-7-yl]oxy]benzoic acid

4-[[(7R)-1-[3-[[2-(difluoromethoxy)-4-pyridinyl]-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-7-yl]oxy]benzoic acid (PubChem CID 155316947) has the molecular formula C28H21F5N4O6 and a molecular weight of 604.49 g/mol. Its IUPAC name is 4-[[(7R)-1-[3-[[2-(difluoromethoxy)-4-pyridinyl]-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-7-yl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(7R)-1-[3-[[2-(difluoromethoxy)-4-pyridinyl]-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-7-yl]oxy]benzoic acid
• PubChem CID: 155316947
• Molecular Formula: C28H21F5N4O6
• Molecular Weight: 604.49 g/mol
• Exact Mass: 604.14
• IUPAC Name: 4-[[(7R)-1-[3-[[2-(difluoromethoxy)-4-pyridinyl]-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-7-yl]oxy]benzoic acid
• SMILES: CN(C(=O)c1cccc(-n2nc(C(F)(F)F)c3c2[C@@H](Oc2ccc(C(=O)O)cc2)COC3)c1)c1ccnc(OC(F)F)c1
• InChI: InChI=1S/C28H21F5N4O6/c1-36(17-9-10-34-22(12-17)43-27(29)30)25(38)16-3-2-4-18(11-16)37-23-20(24(35-37)28(31,32)33)13-41-14-21(23)42-19-7-5-15(6-8-19)26(39)40/h2-12,21,27H,13-14H2,1H3,(H,39,40)/t21-/m0/s1
• InChIKey: IUBKRMWKVMOFQZ-NRFANRHFSA-N
• XLogP: 5.51
• TPSA: 116.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.49
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-1-[3-[[2-(difluoromethoxy)-4-pyridinyl]-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-7-yl]oxy]benzoic acid?

The IUPAC name of 4-[[(7R)-1-[3-[[2-(difluoromethoxy)-4-pyridinyl]-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-7-yl]oxy]benzoic acid (CID 155316947) is 4-[[(7R)-1-[3-[[2-(difluoromethoxy)-4-pyridinyl]-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-7-yl]oxy]benzoic acid.

What is the SMILES notation for 4-[[(7R)-1-[3-[[2-(difluoromethoxy)-4-pyridinyl]-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-7-yl]oxy]benzoic acid?

The canonical SMILES for 4-[[(7R)-1-[3-[[2-(difluoromethoxy)-4-pyridinyl]-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-7-yl]oxy]benzoic acid is CN(C(=O)c1cccc(-n2nc(C(F)(F)F)c3c2[C@@H](Oc2ccc(C(=O)O)cc2)COC3)c1)c1ccnc(OC(F)F)c1.

What is the InChIKey of 4-[[(7R)-1-[3-[[2-(difluoromethoxy)-4-pyridinyl]-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-7-yl]oxy]benzoic acid?

The InChIKey is IUBKRMWKVMOFQZ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H21F5N4O6/c1-36(17-9-10-34-22(12-17)43-27(29)30)25(38)16-3-2-4-18(11-16)37-23-20(24(35-37)28(31,32)33)13-41-14-21(23)42-19-7-5-15(6-8-19)26(39)40/h2-12,21,27H,13-14H2,1H3,(H,39,40)/t21-/m0/s1.

What are the key properties of 4-[[(7R)-1-[3-[[2-(difluoromethoxy)-4-pyridinyl]-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-7-yl]oxy]benzoic acid?

4-[[(7R)-1-[3-[[2-(difluoromethoxy)-4-pyridinyl]-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-7-yl]oxy]benzoic acid has a molecular weight of 604.49 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7R)-1-[3-[[2-(difluoromethoxy)-4-pyridinyl]-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-7-yl]oxy]benzoic acid is sourced from PubChem (CID 155316947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).