3-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-methylbutan-1-one

C26H31Cl2FN6O2 — CID 86269800

About 3-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-methylbutan-1-one

3-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 86269800) has the molecular formula C26H31Cl2FN6O2 and a molecular weight of 549.48 g/mol. Its IUPAC name is 3-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 3-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 86269800
• Molecular Formula: C26H31Cl2FN6O2
• Molecular Weight: 549.48 g/mol
• Exact Mass: 548.19
• IUPAC Name: 3-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-methylbutan-1-one
• SMILES: CC(Oc1cc(-c2cnn(C3CCN(C(=O)CC(C)(C)N)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C26H31Cl2FN6O2/c1-15(23-19(27)4-5-20(29)24(23)28)37-21-10-16(12-32-25(21)30)17-13-33-35(14-17)18-6-8-34(9-7-18)22(36)11-26(2,3)31/h4-5,10,12-15,18H,6-9,11,31H2,1-3H3,(H2,30,32)
• InChIKey: LBRNFJCIOUUXOJ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 112.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.48
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of 3-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-methylbutan-1-one (CID 86269800) is 3-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for 3-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for 3-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-methylbutan-1-one is CC(Oc1cc(-c2cnn(C3CCN(C(=O)CC(C)(C)N)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 3-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-methylbutan-1-one?

The InChIKey is LBRNFJCIOUUXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2FN6O2/c1-15(23-19(27)4-5-20(29)24(23)28)37-21-10-16(12-32-25(21)30)17-13-33-35(14-17)18-6-8-34(9-7-18)22(36)11-26(2,3)31/h4-5,10,12-15,18H,6-9,11,31H2,1-3H3,(H2,30,32).

What are the key properties of 3-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-methylbutan-1-one?

3-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 549.48 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 86269800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).