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;methane;1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one

C39H35F9N6O5 — CID 158817968

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;methane;1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one

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;methane;1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one (PubChem CID 158817968) has the molecular formula C39H35F9N6O5 and a molecular weight of 838.73 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;methane;1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one.

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;methane;1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one
• PubChem CID: 158817968
• Molecular Formula: C39H35F9N6O5
• Molecular Weight: 838.73 g/mol
• Exact Mass: 838.25
• 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;methane;1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one
• SMILES: C.CC(=O)Cn1nc(C(F)(F)F)c2c1COC2.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2COC3)Cc2cc(F)cc(F)c2)ccc1F
• InChI: InChI=1S/C29H22F6N4O3.C9H9F3N2O2.CH4/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;1-5(15)2-14-7-4-16-3-6(7)8(13-14)9(10,11)12;/h1-5,7-8,10-11,17H,6,9,12-14H2,(H2,36,41);2-4H2,1H3;1H4/t17-;;/m1../s1
• InChIKey: IVMVSFGALRDWKI-ZEECNFPPSA-N
• XLogP: 7.65
• TPSA: 144.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.73
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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;methane;1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one?

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;methane;1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one (CID 158817968) 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;methane;1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one.

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;methane;1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one?

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;methane;1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one is C.CC(=O)Cn1nc(C(F)(F)F)c2c1COC2.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;methane;1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one?

The InChIKey is IVMVSFGALRDWKI-ZEECNFPPSA-N. The full InChI is InChI=1S/C29H22F6N4O3.C9H9F3N2O2.CH4/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;1-5(15)2-14-7-4-16-3-6(7)8(13-14)9(10,11)12;/h1-5,7-8,10-11,17H,6,9,12-14H2,(H2,36,41);2-4H2,1H3;1H4/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;methane;1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one?

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;methane;1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one has a molecular weight of 838.73 g/mol, XLogP of 7.65, 11 rotatable bonds, 1 hydrogen bond donors, and 10 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;methane;1-[3-(trifluoromethyl)-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]propan-2-one is sourced from PubChem (CID 158817968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).