butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamate

C26H30Cl2FN5O3 — CID 141457246

About butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamate

butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamate (PubChem CID 141457246) has the molecular formula C26H30Cl2FN5O3 and a molecular weight of 550.46 g/mol. Its IUPAC name is butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamate
• PubChem CID: 141457246
• Molecular Formula: C26H30Cl2FN5O3
• Molecular Weight: 550.46 g/mol
• Exact Mass: 549.17
• IUPAC Name: butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamate
• SMILES: CCCCOC(=O)Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1O[C@H](C)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C26H30Cl2FN5O3/c1-3-4-11-36-26(35)33-25-22(37-16(2)23-20(27)5-6-21(29)24(23)28)12-17(13-31-25)18-14-32-34(15-18)19-7-9-30-10-8-19/h5-6,12-16,19,30H,3-4,7-11H2,1-2H3,(H,31,33,35)/t16-/m1/s1
• InChIKey: ZILZSIXWORAMIP-MRXNPFEDSA-N
• XLogP: 6.80
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.46
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamate?

The IUPAC name of butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamate (CID 141457246) is butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamate.

What is the SMILES notation for butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamate?

The canonical SMILES for butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamate is CCCCOC(=O)Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1O[C@H](C)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamate?

The InChIKey is ZILZSIXWORAMIP-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H30Cl2FN5O3/c1-3-4-11-36-26(35)33-25-22(37-16(2)23-20(27)5-6-21(29)24(23)28)12-17(13-31-25)18-14-32-34(15-18)19-7-9-30-10-8-19/h5-6,12-16,19,30H,3-4,7-11H2,1-2H3,(H,31,33,35)/t16-/m1/s1.

What are the key properties of butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamate?

butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamate has a molecular weight of 550.46 g/mol, XLogP of 6.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)-2-pyridinyl]carbamate is sourced from PubChem (CID 141457246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).