4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-3-yl]-3-fluorobenzoic acid

C27H24ClF4N3O5 — CID 122458025

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-3-yl]-3-fluorobenzoic acid (PubChem CID 122458025) has the molecular formula C27H24ClF4N3O5 and a molecular weight of 581.95 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-3-yl]-3-fluorobenzoic acid
• PubChem CID: 122458025
• Molecular Formula: C27H24ClF4N3O5
• Molecular Weight: 581.95 g/mol
• Exact Mass: 581.13
• IUPAC Name: 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-3-yl]-3-fluorobenzoic acid
• SMILES: CC(C)(C)OC(=O)N1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2CC1
• InChI: InChI=1S/C27H24ClF4N3O5/c1-26(2,3)40-25(39)34-11-9-16-20(10-12-34)35(23(36)21-17(27(30,31)32)5-4-6-18(21)28)33-22(16)15-8-7-14(24(37)38)13-19(15)29/h4-8,13H,9-12H2,1-3H3,(H,37,38)
• InChIKey: GUMCPWDWWRCDPP-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 101.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.95
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-3-yl]-3-fluorobenzoic acid?

The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-3-yl]-3-fluorobenzoic acid (CID 122458025) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-3-yl]-3-fluorobenzoic acid.

What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-3-yl]-3-fluorobenzoic acid?

The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-3-yl]-3-fluorobenzoic acid is CC(C)(C)OC(=O)N1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2CC1.

What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-3-yl]-3-fluorobenzoic acid?

The InChIKey is GUMCPWDWWRCDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF4N3O5/c1-26(2,3)40-25(39)34-11-9-16-20(10-12-34)35(23(36)21-17(27(30,31)32)5-4-6-18(21)28)33-22(16)15-8-7-14(24(37)38)13-19(15)29/h4-8,13H,9-12H2,1-3H3,(H,37,38).

What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-3-yl]-3-fluorobenzoic acid?

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-3-yl]-3-fluorobenzoic acid has a molecular weight of 581.95 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122458025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).