7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]furo[3,2-c]pyridin-6-amine

C24H24Cl2FN5O4S — CID 76618376

About 7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]furo[3,2-c]pyridin-6-amine

7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]furo[3,2-c]pyridin-6-amine (PubChem CID 76618376) has the molecular formula C24H24Cl2FN5O4S and a molecular weight of 568.46 g/mol. Its IUPAC name is 7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]furo[3,2-c]pyridin-6-amine.

Molecular Properties

• Compound Name: 7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]furo[3,2-c]pyridin-6-amine
• PubChem CID: 76618376
• Molecular Formula: C24H24Cl2FN5O4S
• Molecular Weight: 568.46 g/mol
• Exact Mass: 567.09
• IUPAC Name: 7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]furo[3,2-c]pyridin-6-amine
• SMILES: CC(Oc1c(N)ncc2c(-c3cnn(C4CCN(S(C)(=O)=O)CC4)c3)coc12)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C24H24Cl2FN5O4S/c1-13(20-18(25)3-4-19(27)21(20)26)36-23-22-16(10-29-24(23)28)17(12-35-22)14-9-30-32(11-14)15-5-7-31(8-6-15)37(2,33)34/h3-4,9-13,15H,5-8H2,1-2H3,(H2,28,29)
• InChIKey: XFKNCRIBOZBVON-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 116.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.46
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]furo[3,2-c]pyridin-6-amine?

The IUPAC name of 7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]furo[3,2-c]pyridin-6-amine (CID 76618376) is 7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]furo[3,2-c]pyridin-6-amine.

What is the SMILES notation for 7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]furo[3,2-c]pyridin-6-amine?

The canonical SMILES for 7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]furo[3,2-c]pyridin-6-amine is CC(Oc1c(N)ncc2c(-c3cnn(C4CCN(S(C)(=O)=O)CC4)c3)coc12)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]furo[3,2-c]pyridin-6-amine?

The InChIKey is XFKNCRIBOZBVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2FN5O4S/c1-13(20-18(25)3-4-19(27)21(20)26)36-23-22-16(10-29-24(23)28)17(12-35-22)14-9-30-32(11-14)15-5-7-31(8-6-15)37(2,33)34/h3-4,9-13,15H,5-8H2,1-2H3,(H2,28,29).

What are the key properties of 7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]furo[3,2-c]pyridin-6-amine?

7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]furo[3,2-c]pyridin-6-amine has a molecular weight of 568.46 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]furo[3,2-c]pyridin-6-amine is sourced from PubChem (CID 76618376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).