1-[2-[4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenylindazole-3-carboxamide

C29H22F4N6O4 — CID 134222043

About 1-[2-[4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenylindazole-3-carboxamide

1-[2-[4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenylindazole-3-carboxamide (PubChem CID 134222043) has the molecular formula C29H22F4N6O4 and a molecular weight of 594.53 g/mol. Its IUPAC name is 1-[2-[4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenylindazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenylindazole-3-carboxamide
• PubChem CID: 134222043
• Molecular Formula: C29H22F4N6O4
• Molecular Weight: 594.53 g/mol
• Exact Mass: 594.16
• IUPAC Name: 1-[2-[4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenylindazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2noc3cc(C(F)(F)F)ccc23)c2ccc(-c3ccccc3)cc12
• InChI: InChI=1S/C29H22F4N6O4/c30-18-12-22(28(42)35-27-19-8-7-17(29(31,32)33)11-23(19)43-37-27)38(13-18)24(40)14-39-21-9-6-16(15-4-2-1-3-5-15)10-20(21)25(36-39)26(34)41/h1-11,18,22H,12-14H2,(H2,34,41)(H,35,37,42)
• InChIKey: LPRXILZHTSZCLG-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 136.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.53
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenylindazole-3-carboxamide?

The IUPAC name of 1-[2-[4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenylindazole-3-carboxamide (CID 134222043) is 1-[2-[4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenylindazole-3-carboxamide.

What is the SMILES notation for 1-[2-[4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenylindazole-3-carboxamide?

The canonical SMILES for 1-[2-[4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenylindazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2noc3cc(C(F)(F)F)ccc23)c2ccc(-c3ccccc3)cc12.

What is the InChIKey of 1-[2-[4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenylindazole-3-carboxamide?

The InChIKey is LPRXILZHTSZCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F4N6O4/c30-18-12-22(28(42)35-27-19-8-7-17(29(31,32)33)11-23(19)43-37-27)38(13-18)24(40)14-39-21-9-6-16(15-4-2-1-3-5-15)10-20(21)25(36-39)26(34)41/h1-11,18,22H,12-14H2,(H2,34,41)(H,35,37,42).

What are the key properties of 1-[2-[4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenylindazole-3-carboxamide?

1-[2-[4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenylindazole-3-carboxamide has a molecular weight of 594.53 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-phenylindazole-3-carboxamide is sourced from PubChem (CID 134222043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).