3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(3-isocyanopyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile

C23H18F2N10O — CID 168824059

About 3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(3-isocyanopyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile

3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(3-isocyanopyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile (PubChem CID 168824059) has the molecular formula C23H18F2N10O and a molecular weight of 488.46 g/mol. Its IUPAC name is 3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(3-isocyanopyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(3-isocyanopyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile
• PubChem CID: 168824059
• Molecular Formula: C23H18F2N10O
• Molecular Weight: 488.46 g/mol
• Exact Mass: 488.16
• IUPAC Name: 3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(3-isocyanopyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccn(-c2nc(N3CCN(C(=O)N4N=CC[C@H]4c4cc(F)cc(C#N)c4)CC3)ncc2F)n1
• InChI: InChI=1S/C23H18F2N10O/c1-27-20-3-5-34(31-20)21-18(25)14-28-22(30-21)32-6-8-33(9-7-32)23(36)35-19(2-4-29-35)16-10-15(13-26)11-17(24)12-16/h3-5,10-12,14,19H,2,6-9H2/t19-/m0/s1
• InChIKey: LKYAXODZPYTLJS-IBGZPJMESA-N
• XLogP: 3.04
• TPSA: 110.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.46
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(3-isocyanopyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile?

The IUPAC name of 3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(3-isocyanopyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile (CID 168824059) is 3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(3-isocyanopyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile.

What is the SMILES notation for 3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(3-isocyanopyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile?

The canonical SMILES for 3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(3-isocyanopyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile is [C-]#[N+]c1ccn(-c2nc(N3CCN(C(=O)N4N=CC[C@H]4c4cc(F)cc(C#N)c4)CC3)ncc2F)n1.

What is the InChIKey of 3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(3-isocyanopyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile?

The InChIKey is LKYAXODZPYTLJS-IBGZPJMESA-N. The full InChI is InChI=1S/C23H18F2N10O/c1-27-20-3-5-34(31-20)21-18(25)14-28-22(30-21)32-6-8-33(9-7-32)23(36)35-19(2-4-29-35)16-10-15(13-26)11-17(24)12-16/h3-5,10-12,14,19H,2,6-9H2/t19-/m0/s1.

What are the key properties of 3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(3-isocyanopyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile?

3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(3-isocyanopyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile has a molecular weight of 488.46 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(3-isocyanopyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile is sourced from PubChem (CID 168824059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).