5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;1-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]propan-2-one

C38H31F9N6O3S2 — CID 158909504

About 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;1-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]propan-2-one

5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;1-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]propan-2-one (PubChem CID 158909504) has the molecular formula C38H31F9N6O3S2 and a molecular weight of 854.82 g/mol. Its IUPAC name is 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;1-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]propan-2-one.

Molecular Properties

• Compound Name: 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;1-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]propan-2-one
• PubChem CID: 158909504
• Molecular Formula: C38H31F9N6O3S2
• Molecular Weight: 854.82 g/mol
• Exact Mass: 854.18
• IUPAC Name: 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;1-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]propan-2-one
• SMILES: CC(=O)Cn1nc2c(c1C(F)(F)F)CSC2.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc3c(c2C(F)(F)F)CSC3)Cc2cc(F)cc(F)c2)ccc1F
• InChI: InChI=1S/C29H22F6N4O2S.C9H9F3N2OS/c30-18-7-15(8-19(31)11-18)6-17(9-20(40)12-39-27(29(33,34)35)23-13-42-14-25(23)38-39)26-21(2-1-5-37-26)16-3-4-24(32)22(10-16)28(36)41;1-5(15)2-14-8(9(10,11)12)6-3-16-4-7(6)13-14/h1-5,7-8,10-11,17H,6,9,12-14H2,(H2,36,41);2-4H2,1H3/t17-;/m1./s1
• InChIKey: JGLRBKWRWUZBDQ-UNTBIKODSA-N
• XLogP: 8.45
• TPSA: 125.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.82
LogP ≤ 5	8.45
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-dihydrothieno[3,4-c]pyrazol-2-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;1-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]propan-2-one?

The IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;1-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]propan-2-one (CID 158909504) is 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;1-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]propan-2-one.

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

The canonical SMILES for 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;1-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]propan-2-one is CC(=O)Cn1nc2c(c1C(F)(F)F)CSC2.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc3c(c2C(F)(F)F)CSC3)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-dihydrothieno[3,4-c]pyrazol-2-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;1-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]propan-2-one?

The InChIKey is JGLRBKWRWUZBDQ-UNTBIKODSA-N. The full InChI is InChI=1S/C29H22F6N4O2S.C9H9F3N2OS/c30-18-7-15(8-19(31)11-18)6-17(9-20(40)12-39-27(29(33,34)35)23-13-42-14-25(23)38-39)26-21(2-1-5-37-26)16-3-4-24(32)22(10-16)28(36)41;1-5(15)2-14-8(9(10,11)12)6-3-16-4-7(6)13-14/h1-5,7-8,10-11,17H,6,9,12-14H2,(H2,36,41);2-4H2,1H3/t17-;/m1./s1.

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

5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;1-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]propan-2-one has a molecular weight of 854.82 g/mol, XLogP of 8.45, 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-dihydrothieno[3,4-c]pyrazol-2-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;1-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]propan-2-one is sourced from PubChem (CID 158909504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).