1-[3-(difluoromethyl)-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

C38H32F8N6O5 — CID 158121971

About 1-[3-(difluoromethyl)-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

1-[3-(difluoromethyl)-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 (PubChem CID 158121971) has the molecular formula C38H32F8N6O5 and a molecular weight of 804.70 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-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.

Molecular Properties

• Compound Name: 1-[3-(difluoromethyl)-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
• PubChem CID: 158121971
• Molecular Formula: C38H32F8N6O5
• Molecular Weight: 804.70 g/mol
• Exact Mass: 804.23
• IUPAC Name: 1-[3-(difluoromethyl)-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
• SMILES: CC(=O)Cn1nc(C(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.C9H10F2N2O2/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(14)2-13-7-4-15-3-6(7)8(12-13)9(10)11/h1-5,7-8,10-11,17H,6,9,12-14H2,(H2,36,41);9H,2-4H2,1H3/t17-;/m1./s1
• InChIKey: FRSFIYHCLQOKGO-UNTBIKODSA-N
• XLogP: 6.94
• TPSA: 144.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.70
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-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?

The IUPAC name of 1-[3-(difluoromethyl)-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 (CID 158121971) is 1-[3-(difluoromethyl)-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.

What is the SMILES notation for 1-[3-(difluoromethyl)-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?

The canonical SMILES for 1-[3-(difluoromethyl)-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 is CC(=O)Cn1nc(C(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 1-[3-(difluoromethyl)-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?

The InChIKey is FRSFIYHCLQOKGO-UNTBIKODSA-N. The full InChI is InChI=1S/C29H22F6N4O3.C9H10F2N2O2/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(14)2-13-7-4-15-3-6(7)8(12-13)9(10)11/h1-5,7-8,10-11,17H,6,9,12-14H2,(H2,36,41);9H,2-4H2,1H3/t17-;/m1./s1.

What are the key properties of 1-[3-(difluoromethyl)-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?

1-[3-(difluoromethyl)-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 has a molecular weight of 804.70 g/mol, XLogP of 6.94, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(difluoromethyl)-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 is sourced from PubChem (CID 158121971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).