3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)pyridin-2-amine

C27H28Cl2FN3O2 — CID 73053925

About 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)pyridin-2-amine

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)pyridin-2-amine (PubChem CID 73053925) has the molecular formula C27H28Cl2FN3O2 and a molecular weight of 516.44 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)pyridin-2-amine
• PubChem CID: 73053925
• Molecular Formula: C27H28Cl2FN3O2
• Molecular Weight: 516.44 g/mol
• Exact Mass: 515.15
• IUPAC Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)pyridin-2-amine
• SMILES: C[C@@H](Oc1cc(-c2ccc3c(c2)CCC2(CCN(C)CC2)O3)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C27H28Cl2FN3O2/c1-16(24-20(28)4-5-21(30)25(24)29)34-23-14-19(15-32-26(23)31)17-3-6-22-18(13-17)7-8-27(35-22)9-11-33(2)12-10-27/h3-6,13-16H,7-12H2,1-2H3,(H2,31,32)/t16-/m1/s1
• InChIKey: RFTPVJDBLLZYSL-MRXNPFEDSA-N
• XLogP: 6.71
• TPSA: 60.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.44
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)pyridin-2-amine?

The IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)pyridin-2-amine (CID 73053925) is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)pyridin-2-amine.

What is the SMILES notation for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)pyridin-2-amine?

The canonical SMILES for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)pyridin-2-amine is C[C@@H](Oc1cc(-c2ccc3c(c2)CCC2(CCN(C)CC2)O3)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)pyridin-2-amine?

The InChIKey is RFTPVJDBLLZYSL-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H28Cl2FN3O2/c1-16(24-20(28)4-5-21(30)25(24)29)34-23-14-19(15-32-26(23)31)17-3-6-22-18(13-17)7-8-27(35-22)9-11-33(2)12-10-27/h3-6,13-16H,7-12H2,1-2H3,(H2,31,32)/t16-/m1/s1.

What are the key properties of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)pyridin-2-amine?

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)pyridin-2-amine has a molecular weight of 516.44 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)pyridin-2-amine is sourced from PubChem (CID 73053925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).