tert-butyl 3-[4-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]pyrazol-1-yl]azetidine-1-carboxylate

C33H27ClF5N5O4 — CID 166821625

About tert-butyl 3-[4-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 166821625) has the molecular formula C33H27ClF5N5O4 and a molecular weight of 688.05 g/mol. Its IUPAC name is tert-butyl 3-[4-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]pyrazol-1-yl]azetidine-1-carboxylate
• PubChem CID: 166821625
• Molecular Formula: C33H27ClF5N5O4
• Molecular Weight: 688.05 g/mol
• Exact Mass: 687.17
• IUPAC Name: tert-butyl 3-[4-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]pyrazol-1-yl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(n2cc(-c3cc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c4c(c3)C(=O)NC4c3cc(F)ccc3Cl)cn2)C1
• InChI: InChI=1S/C33H27ClF5N5O4/c1-32(2,3)48-31(47)43-14-22(15-43)44-13-18(12-40-44)16-8-24-27(28(42-30(24)46)23-11-20(35)4-5-25(23)34)26(9-16)41-29(45)17-6-19(33(37,38)39)10-21(36)7-17/h4-13,22,28H,14-15H2,1-3H3,(H,41,45)(H,42,46)
• InChIKey: KVWIMPOPFFGTOF-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.05
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]pyrazol-1-yl]azetidine-1-carboxylate (CID 166821625) is tert-butyl 3-[4-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]pyrazol-1-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]pyrazol-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2cc(-c3cc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c4c(c3)C(=O)NC4c3cc(F)ccc3Cl)cn2)C1.

What is the InChIKey of tert-butyl 3-[4-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?

The InChIKey is KVWIMPOPFFGTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClF5N5O4/c1-32(2,3)48-31(47)43-14-22(15-43)44-13-18(12-40-44)16-8-24-27(28(42-30(24)46)23-11-20(35)4-5-25(23)34)26(9-16)41-29(45)17-6-19(33(37,38)39)10-21(36)7-17/h4-13,22,28H,14-15H2,1-3H3,(H,41,45)(H,42,46).

What are the key properties of tert-butyl 3-[4-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?

tert-butyl 3-[4-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 688.05 g/mol, XLogP of 7.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 166821625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).