N-[1-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]acetamide

C25H26F3N9O2 — CID 166859153

About N-[1-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]acetamide

N-[1-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]acetamide (PubChem CID 166859153) has the molecular formula C25H26F3N9O2 and a molecular weight of 541.54 g/mol. Its IUPAC name is N-[1-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]acetamide
• PubChem CID: 166859153
• Molecular Formula: C25H26F3N9O2
• Molecular Weight: 541.54 g/mol
• Exact Mass: 541.22
• IUPAC Name: N-[1-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]acetamide
• SMILES: CC(=O)Nc1c(C)nn(-c2nc(N3CCN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4)CC3)ncc2F)c1C
• InChI: InChI=1S/C25H26F3N9O2/c1-14-22(31-16(3)38)15(2)36(33-14)23-20(28)13-29-24(32-23)34-6-8-35(9-7-34)25(39)37-21(4-5-30-37)17-10-18(26)12-19(27)11-17/h5,10-13,21H,4,6-9H2,1-3H3,(H,31,38)/t21-/m0/s1
• InChIKey: YQZAXSABZZQYDE-NRFANRHFSA-N
• XLogP: 3.33
• TPSA: 111.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.54
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]acetamide?

The IUPAC name of N-[1-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]acetamide (CID 166859153) is N-[1-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]acetamide.

What is the SMILES notation for N-[1-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]acetamide?

The canonical SMILES for N-[1-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]acetamide is CC(=O)Nc1c(C)nn(-c2nc(N3CCN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4)CC3)ncc2F)c1C.

What is the InChIKey of N-[1-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]acetamide?

The InChIKey is YQZAXSABZZQYDE-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26F3N9O2/c1-14-22(31-16(3)38)15(2)36(33-14)23-20(28)13-29-24(32-23)34-6-8-35(9-7-34)25(39)37-21(4-5-30-37)17-10-18(26)12-19(27)11-17/h5,10-13,21H,4,6-9H2,1-3H3,(H,31,38)/t21-/m0/s1.

What are the key properties of N-[1-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]acetamide?

N-[1-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]acetamide has a molecular weight of 541.54 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]acetamide is sourced from PubChem (CID 166859153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).