2-[3-[(4S)-4-amino-3,3-difluoropiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone

C26H34F2N6O2 — CID 166573068

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

2-[3-[(4S)-4-amino-3,3-difluoropiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone (PubChem CID 166573068) has the molecular formula C26H34F2N6O2 and a molecular weight of 500.59 g/mol. Its IUPAC name is 2-[3-[(4S)-4-amino-3,3-difluoropiperidine-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-[3-[(4S)-4-amino-3,3-difluoropiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
• PubChem CID: 166573068
• Molecular Formula: C26H34F2N6O2
• Molecular Weight: 500.59 g/mol
• Exact Mass: 500.27
• IUPAC Name: 2-[3-[(4S)-4-amino-3,3-difluoropiperidine-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](N)C(F)(F)C4)c4c3CCC4)CC2)c1C
• InChI: InChI=1S/C26H34F2N6O2/c1-17-5-3-7-20(18(17)2)31-11-13-32(14-12-31)23(35)15-34-21-8-4-6-19(21)24(30-34)25(36)33-10-9-22(29)26(27,28)16-33/h3,5,7,22H,4,6,8-16,29H2,1-2H3/t22-/m0/s1
• InChIKey: VCBFUPGYKXINMI-QFIPXVFZSA-N
• XLogP: 2.15
• TPSA: 87.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.59
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S)-4-amino-3,3-difluoropiperidine-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-[3-[(4S)-4-amino-3,3-difluoropiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone (CID 166573068) is 2-[3-[(4S)-4-amino-3,3-difluoropiperidine-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-[3-[(4S)-4-amino-3,3-difluoropiperidine-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-[3-[(4S)-4-amino-3,3-difluoropiperidine-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](N)C(F)(F)C4)c4c3CCC4)CC2)c1C.

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

The InChIKey is VCBFUPGYKXINMI-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H34F2N6O2/c1-17-5-3-7-20(18(17)2)31-11-13-32(14-12-31)23(35)15-34-21-8-4-6-19(21)24(30-34)25(36)33-10-9-22(29)26(27,28)16-33/h3,5,7,22H,4,6,8-16,29H2,1-2H3/t22-/m0/s1.

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

2-[3-[(4S)-4-amino-3,3-difluoropiperidine-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 500.59 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4S)-4-amino-3,3-difluoropiperidine-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 166573068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).