5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

C29H22F6N4O3 — CID 158121973

About 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 158121973) has the molecular formula C29H22F6N4O3 and a molecular weight of 588.51 g/mol. Its IUPAC name is 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 158121973
• Molecular Formula: C29H22F6N4O3
• Molecular Weight: 588.51 g/mol
• Exact Mass: 588.16
• IUPAC Name: 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2COC3)Cc2cc(F)cc(F)c2)ccc1F
• InChI: InChI=1S/C29H22F6N4O3/c30-18-7-15(8-19(31)11-18)6-17(9-20(40)12-39-25-14-42-13-23(25)27(38-39)29(33,34)35)26-21(2-1-5-37-26)16-3-4-24(32)22(10-16)28(36)41/h1-5,7-8,10-11,17H,6,9,12-14H2,(H2,36,41)/t17-/m1/s1
• InChIKey: DFQSYGLRYXIGDO-QGZVFWFLSA-N
• XLogP: 5.50
• TPSA: 100.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.51
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (CID 158121973) is 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2COC3)Cc2cc(F)cc(F)c2)ccc1F.

What is the InChIKey of 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is DFQSYGLRYXIGDO-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H22F6N4O3/c30-18-7-15(8-19(31)11-18)6-17(9-20(40)12-39-25-14-42-13-23(25)27(38-39)29(33,34)35)26-21(2-1-5-37-26)16-3-4-24(32)22(10-16)28(36)41/h1-5,7-8,10-11,17H,6,9,12-14H2,(H2,36,41)/t17-/m1/s1.

What are the key properties of 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 588.51 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 158121973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).