tert-butyl 4-[5-amino-4-cyano-3-[3-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-1-yl]-3,3-difluoropyrrolidine-1-carboxylate

C28H29F3N6O4 — CID 137358833

About tert-butyl 4-[5-amino-4-cyano-3-[3-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-1-yl]-3,3-difluoropyrrolidine-1-carboxylate

tert-butyl 4-[5-amino-4-cyano-3-[3-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-1-yl]-3,3-difluoropyrrolidine-1-carboxylate (PubChem CID 137358833) has the molecular formula C28H29F3N6O4 and a molecular weight of 570.57 g/mol. Its IUPAC name is tert-butyl 4-[5-amino-4-cyano-3-[3-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-1-yl]-3,3-difluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-amino-4-cyano-3-[3-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-1-yl]-3,3-difluoropyrrolidine-1-carboxylate
• PubChem CID: 137358833
• Molecular Formula: C28H29F3N6O4
• Molecular Weight: 570.57 g/mol
• Exact Mass: 570.22
• IUPAC Name: tert-butyl 4-[5-amino-4-cyano-3-[3-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-1-yl]-3,3-difluoropyrrolidine-1-carboxylate
• SMILES: COc1ccccc1C(=O)NCc1ccc(-c2nn(C3CN(C(=O)OC(C)(C)C)CC3(F)F)c(N)c2C#N)cc1F
• InChI: InChI=1S/C28H29F3N6O4/c1-27(2,3)41-26(39)36-14-22(28(30,31)15-36)37-24(33)19(12-32)23(35-37)16-9-10-17(20(29)11-16)13-34-25(38)18-7-5-6-8-21(18)40-4/h5-11,22H,13-15,33H2,1-4H3,(H,34,38)
• InChIKey: XLSBSLOBWMWKAM-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 135.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.57
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-amino-4-cyano-3-[3-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-1-yl]-3,3-difluoropyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-amino-4-cyano-3-[3-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-1-yl]-3,3-difluoropyrrolidine-1-carboxylate (CID 137358833) is tert-butyl 4-[5-amino-4-cyano-3-[3-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-1-yl]-3,3-difluoropyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-amino-4-cyano-3-[3-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-1-yl]-3,3-difluoropyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-amino-4-cyano-3-[3-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-1-yl]-3,3-difluoropyrrolidine-1-carboxylate is COc1ccccc1C(=O)NCc1ccc(-c2nn(C3CN(C(=O)OC(C)(C)C)CC3(F)F)c(N)c2C#N)cc1F.

What is the InChIKey of tert-butyl 4-[5-amino-4-cyano-3-[3-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-1-yl]-3,3-difluoropyrrolidine-1-carboxylate?

The InChIKey is XLSBSLOBWMWKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O4/c1-27(2,3)41-26(39)36-14-22(28(30,31)15-36)37-24(33)19(12-32)23(35-37)16-9-10-17(20(29)11-16)13-34-25(38)18-7-5-6-8-21(18)40-4/h5-11,22H,13-15,33H2,1-4H3,(H,34,38).

What are the key properties of tert-butyl 4-[5-amino-4-cyano-3-[3-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-1-yl]-3,3-difluoropyrrolidine-1-carboxylate?

tert-butyl 4-[5-amino-4-cyano-3-[3-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-1-yl]-3,3-difluoropyrrolidine-1-carboxylate has a molecular weight of 570.57 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-amino-4-cyano-3-[3-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-1-yl]-3,3-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 137358833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).