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

C27H31Cl2FN6O2 — CID 11584912

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

1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 11584912) has the molecular formula C27H31Cl2FN6O2 and a molecular weight of 561.49 g/mol. Its IUPAC name is 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
• PubChem CID: 11584912
• Molecular Formula: C27H31Cl2FN6O2
• Molecular Weight: 561.49 g/mol
• Exact Mass: 560.19
• IUPAC Name: 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
• SMILES: CC(Oc1cc(-c2cnn(C3CCN(C(=O)CN4CCCC4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C27H31Cl2FN6O2/c1-17(25-21(28)4-5-22(30)26(25)29)38-23-12-18(13-32-27(23)31)19-14-33-36(15-19)20-6-10-35(11-7-20)24(37)16-34-8-2-3-9-34/h4-5,12-15,17,20H,2-3,6-11,16H2,1H3,(H2,31,32)
• InChIKey: BQOTYEOWPPVXNV-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 89.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.49
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
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 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone?

The IUPAC name of 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone (CID 11584912) is 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone.

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

The canonical SMILES for 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone is CC(Oc1cc(-c2cnn(C3CCN(C(=O)CN4CCCC4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

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

The InChIKey is BQOTYEOWPPVXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2FN6O2/c1-17(25-21(28)4-5-22(30)26(25)29)38-23-12-18(13-32-27(23)31)19-14-33-36(15-19)20-6-10-35(11-7-20)24(37)16-34-8-2-3-9-34/h4-5,12-15,17,20H,2-3,6-11,16H2,1H3,(H2,31,32).

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

1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 561.49 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 11584912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).