2-[5-(difluoromethyl)-3-[(3R,4S)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone

C27H34F3N5O3 — CID 166572887

About 2-[5-(difluoromethyl)-3-[(3R,4S)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone

2-[5-(difluoromethyl)-3-[(3R,4S)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone (PubChem CID 166572887) has the molecular formula C27H34F3N5O3 and a molecular weight of 533.60 g/mol. Its IUPAC name is 2-[5-(difluoromethyl)-3-[(3R,4S)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[5-(difluoromethyl)-3-[(3R,4S)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
• PubChem CID: 166572887
• Molecular Formula: C27H34F3N5O3
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.26
• IUPAC Name: 2-[5-(difluoromethyl)-3-[(3R,4S)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
• SMILES: Cc1cccc(N2CCN(C(=O)Cn3nc(C(=O)N4CC[C@H](O)[C@H](F)C4)c4c3CC(C(F)F)C4)CC2)c1C
• InChI: InChI=1S/C27H34F3N5O3/c1-16-4-3-5-21(17(16)2)32-8-10-33(11-9-32)24(37)15-35-22-13-18(26(29)30)12-19(22)25(31-35)27(38)34-7-6-23(36)20(28)14-34/h3-5,18,20,23,26,36H,6-15H2,1-2H3/t18?,20-,23+/m1/s1
• InChIKey: FKUMFQOXZRRJND-GXFFEGLMSA-N
• XLogP: 2.37
• TPSA: 81.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethyl)-3-[(3R,4S)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[5-(difluoromethyl)-3-[(3R,4S)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone (CID 166572887) is 2-[5-(difluoromethyl)-3-[(3R,4S)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[5-(difluoromethyl)-3-[(3R,4S)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[5-(difluoromethyl)-3-[(3R,4S)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone is Cc1cccc(N2CCN(C(=O)Cn3nc(C(=O)N4CC[C@H](O)[C@H](F)C4)c4c3CC(C(F)F)C4)CC2)c1C.

What is the InChIKey of 2-[5-(difluoromethyl)-3-[(3R,4S)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?

The InChIKey is FKUMFQOXZRRJND-GXFFEGLMSA-N. The full InChI is InChI=1S/C27H34F3N5O3/c1-16-4-3-5-21(17(16)2)32-8-10-33(11-9-32)24(37)15-35-22-13-18(26(29)30)12-19(22)25(31-35)27(38)34-7-6-23(36)20(28)14-34/h3-5,18,20,23,26,36H,6-15H2,1-2H3/t18?,20-,23+/m1/s1.

What are the key properties of 2-[5-(difluoromethyl)-3-[(3R,4S)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?

2-[5-(difluoromethyl)-3-[(3R,4S)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone has a molecular weight of 533.60 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(difluoromethyl)-3-[(3R,4S)-3-fluoro-4-hydroxypiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 166572887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).