2-[3-[3-fluoro-6-[4-[(3S)-3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-2-pyridinyl]pyrazol-1-yl]acetamide

C25H23F2N9O2 — CID 168824042

About 2-[3-[3-fluoro-6-[4-[(3S)-3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-2-pyridinyl]pyrazol-1-yl]acetamide

2-[3-[3-fluoro-6-[4-[(3S)-3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-2-pyridinyl]pyrazol-1-yl]acetamide (PubChem CID 168824042) has the molecular formula C25H23F2N9O2 and a molecular weight of 519.52 g/mol. Its IUPAC name is 2-[3-[3-fluoro-6-[4-[(3S)-3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-2-pyridinyl]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[3-fluoro-6-[4-[(3S)-3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-2-pyridinyl]pyrazol-1-yl]acetamide
• PubChem CID: 168824042
• Molecular Formula: C25H23F2N9O2
• Molecular Weight: 519.52 g/mol
• Exact Mass: 519.19
• IUPAC Name: 2-[3-[3-fluoro-6-[4-[(3S)-3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-2-pyridinyl]pyrazol-1-yl]acetamide
• SMILES: [C-]#[N+]c1cc(F)cc([C@@H]2CC=NN2C(=O)N2CCN(c3ccc(F)c(-c4ccn(CC(N)=O)n4)n3)CC2)c1
• InChI: InChI=1S/C25H23F2N9O2/c1-29-18-13-16(12-17(26)14-18)21-4-6-30-36(21)25(38)34-10-8-33(9-11-34)23-3-2-19(27)24(31-23)20-5-7-35(32-20)15-22(28)37/h2-3,5-7,12-14,21H,4,8-11,15H2,(H2,28,37)/t21-/m0/s1
• InChIKey: LNHOLFTZKZUHIN-NRFANRHFSA-N
• XLogP: 2.93
• TPSA: 117.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.52
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-fluoro-6-[4-[(3S)-3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-2-pyridinyl]pyrazol-1-yl]acetamide?

The IUPAC name of 2-[3-[3-fluoro-6-[4-[(3S)-3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-2-pyridinyl]pyrazol-1-yl]acetamide (CID 168824042) is 2-[3-[3-fluoro-6-[4-[(3S)-3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-2-pyridinyl]pyrazol-1-yl]acetamide.

What is the SMILES notation for 2-[3-[3-fluoro-6-[4-[(3S)-3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-2-pyridinyl]pyrazol-1-yl]acetamide?

The canonical SMILES for 2-[3-[3-fluoro-6-[4-[(3S)-3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-2-pyridinyl]pyrazol-1-yl]acetamide is [C-]#[N+]c1cc(F)cc([C@@H]2CC=NN2C(=O)N2CCN(c3ccc(F)c(-c4ccn(CC(N)=O)n4)n3)CC2)c1.

What is the InChIKey of 2-[3-[3-fluoro-6-[4-[(3S)-3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-2-pyridinyl]pyrazol-1-yl]acetamide?

The InChIKey is LNHOLFTZKZUHIN-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23F2N9O2/c1-29-18-13-16(12-17(26)14-18)21-4-6-30-36(21)25(38)34-10-8-33(9-11-34)23-3-2-19(27)24(31-23)20-5-7-35(32-20)15-22(28)37/h2-3,5-7,12-14,21H,4,8-11,15H2,(H2,28,37)/t21-/m0/s1.

What are the key properties of 2-[3-[3-fluoro-6-[4-[(3S)-3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-2-pyridinyl]pyrazol-1-yl]acetamide?

2-[3-[3-fluoro-6-[4-[(3S)-3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-2-pyridinyl]pyrazol-1-yl]acetamide has a molecular weight of 519.52 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-fluoro-6-[4-[(3S)-3-(3-fluoro-5-isocyanophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-2-pyridinyl]pyrazol-1-yl]acetamide is sourced from PubChem (CID 168824042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).