[(1R,3S)-3-[5-[[6-(3-aminopropylcarbamoyl)-3-fluoro-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate

C25H33FN8O3 — CID 167230575

About [(1R,3S)-3-[5-[[6-(3-aminopropylcarbamoyl)-3-fluoro-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate

[(1R,3S)-3-[5-[[6-(3-aminopropylcarbamoyl)-3-fluoro-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate (PubChem CID 167230575) has the molecular formula C25H33FN8O3 and a molecular weight of 512.59 g/mol. Its IUPAC name is [(1R,3S)-3-[5-[[6-(3-aminopropylcarbamoyl)-3-fluoro-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[5-[[6-(3-aminopropylcarbamoyl)-3-fluoro-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate
• PubChem CID: 167230575
• Molecular Formula: C25H33FN8O3
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.27
• IUPAC Name: [(1R,3S)-3-[5-[[6-(3-aminopropylcarbamoyl)-3-fluoro-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate
• SMILES: CC(C)(C)n1nc([C@H]2CC[C@@H](OC(=O)n3ccnc3)C2)cc1Nc1nc(C(=O)NCCCN)ccc1F
• InChI: InChI=1S/C25H33FN8O3/c1-25(2,3)34-21(31-22-18(26)7-8-19(30-22)23(35)29-10-4-9-27)14-20(32-34)16-5-6-17(13-16)37-24(36)33-12-11-28-15-33/h7-8,11-12,14-17H,4-6,9-10,13,27H2,1-3H3,(H,29,35)(H,30,31)/t16-,17+/m0/s1
• InChIKey: BNQBVPOCXPGUFY-DLBZAZTESA-N
• XLogP: 3.51
• TPSA: 141.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[5-[[6-(3-aminopropylcarbamoyl)-3-fluoro-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate?

The IUPAC name of [(1R,3S)-3-[5-[[6-(3-aminopropylcarbamoyl)-3-fluoro-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate (CID 167230575) is [(1R,3S)-3-[5-[[6-(3-aminopropylcarbamoyl)-3-fluoro-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate.

What is the SMILES notation for [(1R,3S)-3-[5-[[6-(3-aminopropylcarbamoyl)-3-fluoro-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate?

The canonical SMILES for [(1R,3S)-3-[5-[[6-(3-aminopropylcarbamoyl)-3-fluoro-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate is CC(C)(C)n1nc([C@H]2CC[C@@H](OC(=O)n3ccnc3)C2)cc1Nc1nc(C(=O)NCCCN)ccc1F.

What is the InChIKey of [(1R,3S)-3-[5-[[6-(3-aminopropylcarbamoyl)-3-fluoro-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate?

The InChIKey is BNQBVPOCXPGUFY-DLBZAZTESA-N. The full InChI is InChI=1S/C25H33FN8O3/c1-25(2,3)34-21(31-22-18(26)7-8-19(30-22)23(35)29-10-4-9-27)14-20(32-34)16-5-6-17(13-16)37-24(36)33-12-11-28-15-33/h7-8,11-12,14-17H,4-6,9-10,13,27H2,1-3H3,(H,29,35)(H,30,31)/t16-,17+/m0/s1.

What are the key properties of [(1R,3S)-3-[5-[[6-(3-aminopropylcarbamoyl)-3-fluoro-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate?

[(1R,3S)-3-[5-[[6-(3-aminopropylcarbamoyl)-3-fluoro-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate has a molecular weight of 512.59 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[5-[[6-(3-aminopropylcarbamoyl)-3-fluoro-2-pyridinyl]amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] imidazole-1-carboxylate is sourced from PubChem (CID 167230575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).