5-bromo-3-[(1R)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-pyridinyl]-5-fluorophenyl]ethoxy]-2-nitropyridine

C26H23BrFN5O3 — CID 164718570

About 5-bromo-3-[(1R)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-pyridinyl]-5-fluorophenyl]ethoxy]-2-nitropyridine

5-bromo-3-[(1R)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-pyridinyl]-5-fluorophenyl]ethoxy]-2-nitropyridine (PubChem CID 164718570) has the molecular formula C26H23BrFN5O3 and a molecular weight of 552.40 g/mol. Its IUPAC name is 5-bromo-3-[(1R)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-pyridinyl]-5-fluorophenyl]ethoxy]-2-nitropyridine.

Molecular Properties

• Compound Name: 5-bromo-3-[(1R)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-pyridinyl]-5-fluorophenyl]ethoxy]-2-nitropyridine
• PubChem CID: 164718570
• Molecular Formula: C26H23BrFN5O3
• Molecular Weight: 552.40 g/mol
• Exact Mass: 551.10
• IUPAC Name: 5-bromo-3-[(1R)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-pyridinyl]-5-fluorophenyl]ethoxy]-2-nitropyridine
• SMILES: C[C@@H](Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-c1ncccc1Cc1cnn(CC2CC2)c1
• InChI: InChI=1S/C26H23BrFN5O3/c1-16(36-24-10-20(27)13-30-26(24)33(34)35)23-11-21(28)6-7-22(23)25-19(3-2-8-29-25)9-18-12-31-32(15-18)14-17-4-5-17/h2-3,6-8,10-13,15-17H,4-5,9,14H2,1H3/t16-/m1/s1
• InChIKey: UJXSIFSERKGFFL-MRXNPFEDSA-N
• XLogP: 6.29
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.40
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(1R)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-pyridinyl]-5-fluorophenyl]ethoxy]-2-nitropyridine?

The IUPAC name of 5-bromo-3-[(1R)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-pyridinyl]-5-fluorophenyl]ethoxy]-2-nitropyridine (CID 164718570) is 5-bromo-3-[(1R)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-pyridinyl]-5-fluorophenyl]ethoxy]-2-nitropyridine.

What is the SMILES notation for 5-bromo-3-[(1R)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-pyridinyl]-5-fluorophenyl]ethoxy]-2-nitropyridine?

The canonical SMILES for 5-bromo-3-[(1R)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-pyridinyl]-5-fluorophenyl]ethoxy]-2-nitropyridine is C[C@@H](Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-c1ncccc1Cc1cnn(CC2CC2)c1.

What is the InChIKey of 5-bromo-3-[(1R)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-pyridinyl]-5-fluorophenyl]ethoxy]-2-nitropyridine?

The InChIKey is UJXSIFSERKGFFL-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H23BrFN5O3/c1-16(36-24-10-20(27)13-30-26(24)33(34)35)23-11-21(28)6-7-22(23)25-19(3-2-8-29-25)9-18-12-31-32(15-18)14-17-4-5-17/h2-3,6-8,10-13,15-17H,4-5,9,14H2,1H3/t16-/m1/s1.

What are the key properties of 5-bromo-3-[(1R)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-pyridinyl]-5-fluorophenyl]ethoxy]-2-nitropyridine?

5-bromo-3-[(1R)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-pyridinyl]-5-fluorophenyl]ethoxy]-2-nitropyridine has a molecular weight of 552.40 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-[(1R)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-pyridinyl]-5-fluorophenyl]ethoxy]-2-nitropyridine is sourced from PubChem (CID 164718570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).