N-[[2-[3-fluoro-4-[1-(3-methyl-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]phenyl]methyl]formamide

C29H21F4N5O3 — CID 22086923

About N-[[2-[3-fluoro-4-[1-(3-methyl-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]phenyl]methyl]formamide

N-[[2-[3-fluoro-4-[1-(3-methyl-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]phenyl]methyl]formamide (PubChem CID 22086923) has the molecular formula C29H21F4N5O3 and a molecular weight of 563.51 g/mol. Its IUPAC name is N-[[2-[3-fluoro-4-[1-(3-methyl-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]phenyl]methyl]formamide.

Molecular Properties

• Compound Name: N-[[2-[3-fluoro-4-[1-(3-methyl-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]phenyl]methyl]formamide
• PubChem CID: 22086923
• Molecular Formula: C29H21F4N5O3
• Molecular Weight: 563.51 g/mol
• Exact Mass: 563.16
• IUPAC Name: N-[[2-[3-fluoro-4-[1-(3-methyl-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]phenyl]methyl]formamide
• SMILES: Cc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CNC=O)cc3F)CC4)cc12
• InChI: InChI=1S/C29H21F4N5O3/c1-16-22-13-19(7-9-25(22)41-36-16)38-26-21(27(35-38)29(31,32)33)10-11-37(28(26)40)24-8-6-17(12-23(24)30)20-5-3-2-4-18(20)14-34-15-39/h2-9,12-13,15H,10-11,14H2,1H3,(H,34,39)
• InChIKey: IRWARYCAJBZCDP-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 93.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.51
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-[3-fluoro-4-[1-(3-methyl-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]phenyl]methyl]formamide?

The IUPAC name of N-[[2-[3-fluoro-4-[1-(3-methyl-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]phenyl]methyl]formamide (CID 22086923) is N-[[2-[3-fluoro-4-[1-(3-methyl-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]phenyl]methyl]formamide.

What is the SMILES notation for N-[[2-[3-fluoro-4-[1-(3-methyl-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]phenyl]methyl]formamide?

The canonical SMILES for N-[[2-[3-fluoro-4-[1-(3-methyl-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]phenyl]methyl]formamide is Cc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CNC=O)cc3F)CC4)cc12.

What is the InChIKey of N-[[2-[3-fluoro-4-[1-(3-methyl-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]phenyl]methyl]formamide?

The InChIKey is IRWARYCAJBZCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F4N5O3/c1-16-22-13-19(7-9-25(22)41-36-16)38-26-21(27(35-38)29(31,32)33)10-11-37(28(26)40)24-8-6-17(12-23(24)30)20-5-3-2-4-18(20)14-34-15-39/h2-9,12-13,15H,10-11,14H2,1H3,(H,34,39).

What are the key properties of N-[[2-[3-fluoro-4-[1-(3-methyl-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]phenyl]methyl]formamide?

N-[[2-[3-fluoro-4-[1-(3-methyl-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]phenyl]methyl]formamide has a molecular weight of 563.51 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[3-fluoro-4-[1-(3-methyl-1,2-benzoxazol-5-yl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]phenyl]methyl]formamide is sourced from PubChem (CID 22086923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).