1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid

C₃₀H₂₉FN₆O₃ — CID 171743805

About 1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid

1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid (PubChem CID 171743805) has the molecular formula C₃₀H₂₉FN₆O₃ and a molecular weight of 540.60 g/mol. Its IUPAC name is 1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid
• PubChem CID: 171743805
• Molecular Formula: C₃₀H₂₉FN₆O₃
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.23
• IUPAC Name: 1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid
• SMILES: O=C(O)C1CCN(C(=O)c2cc(CN[C@@H]3C[C@H]3c3ccc(F)cc3)nc(-c3ccc(-n4cccn4)cc3)n2)CC1
• InChI: InChI=1S/C30H29FN6O3/c31-22-6-2-19(3-7-22)25-17-26(25)32-18-23-16-27(29(38)36-14-10-21(11-15-36)30(39)40)35-28(34-23)20-4-8-24(9-5-20)37-13-1-12-33-37/h1-9,12-13,16,21,25-26,32H,10-11,14-15,17-18H2,(H,39,40)/t25-,26+/m0/s1
• InChIKey: IJDBBQJSKITBQZ-IZZNHLLZSA-N
• XLogP: 4.05
• TPSA: 113.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid (CID 171743805) is 1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)c2cc(CN[C@@H]3C[C@H]3c3ccc(F)cc3)nc(-c3ccc(-n4cccn4)cc3)n2)CC1.

What is the InChIKey of 1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid?

The InChIKey is IJDBBQJSKITBQZ-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H29FN6O3/c31-22-6-2-19(3-7-22)25-17-26(25)32-18-23-16-27(29(38)36-14-10-21(11-15-36)30(39)40)35-28(34-23)20-4-8-24(9-5-20)37-13-1-12-33-37/h1-9,12-13,16,21,25-26,32H,10-11,14-15,17-18H2,(H,39,40)/t25-,26+/m0/s1.

What are the key properties of 1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid?

1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 540.60 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 171743805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171743805 — identifiers, structure, computed properties (public domain)

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