tert-butyl 1-[3-[(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C28H27F4N5O4 — CID 142428729

About tert-butyl 1-[3-[(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 1-[3-[(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 142428729) has the molecular formula C28H27F4N5O4 and a molecular weight of 573.55 g/mol. Its IUPAC name is tert-butyl 1-[3-[(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[3-[(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• PubChem CID: 142428729
• Molecular Formula: C28H27F4N5O4
• Molecular Weight: 573.55 g/mol
• Exact Mass: 573.20
• IUPAC Name: tert-butyl 1-[3-[(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• SMILES: Cc1nc2cc(F)c(N(C)C(=O)c3cccc(-n4nc(C(F)(F)F)c5c4CCN(C(=O)OC(C)(C)C)C5)c3)cc2o1
• InChI: InChI=1S/C28H27F4N5O4/c1-15-33-20-12-19(29)22(13-23(20)40-15)35(5)25(38)16-7-6-8-17(11-16)37-21-9-10-36(26(39)41-27(2,3)4)14-18(21)24(34-37)28(30,31)32/h6-8,11-13H,9-10,14H2,1-5H3
• InChIKey: DOOBVMCWVSSEHC-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 93.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.55
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[3-[(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 1-[3-[(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 142428729) is tert-butyl 1-[3-[(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 1-[3-[(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 1-[3-[(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is Cc1nc2cc(F)c(N(C)C(=O)c3cccc(-n4nc(C(F)(F)F)c5c4CCN(C(=O)OC(C)(C)C)C5)c3)cc2o1.

What is the InChIKey of tert-butyl 1-[3-[(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The InChIKey is DOOBVMCWVSSEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N5O4/c1-15-33-20-12-19(29)22(13-23(20)40-15)35(5)25(38)16-7-6-8-17(11-16)37-21-9-10-36(26(39)41-27(2,3)4)14-18(21)24(34-37)28(30,31)32/h6-8,11-13H,9-10,14H2,1-5H3.

What are the key properties of tert-butyl 1-[3-[(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

tert-butyl 1-[3-[(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 573.55 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[3-[(5-fluoro-2-methyl-1,3-benzoxazol-6-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 142428729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).