tert-butyl 4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-(2-morpholin-4-ylethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C34H40Cl2FN5O5 — CID 118555147

About tert-butyl 4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-(2-morpholin-4-ylethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-(2-morpholin-4-ylethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 118555147) has the molecular formula C34H40Cl2FN5O5 and a molecular weight of 688.63 g/mol. Its IUPAC name is tert-butyl 4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-(2-morpholin-4-ylethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-(2-morpholin-4-ylethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 118555147
• Molecular Formula: C34H40Cl2FN5O5
• Molecular Weight: 688.63 g/mol
• Exact Mass: 687.24
• IUPAC Name: tert-butyl 4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-(2-morpholin-4-ylethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(Oc1cc(-c2cnc(C3=CCN(C(=O)OC(C)(C)C)CC3)c(OCCN3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C34H40Cl2FN5O5/c1-21(29-25(35)5-6-26(37)30(29)36)46-28-18-24(20-40-32(28)38)23-17-27(45-16-13-41-11-14-44-15-12-41)31(39-19-23)22-7-9-42(10-8-22)33(43)47-34(2,3)4/h5-7,17-21H,8-16H2,1-4H3,(H2,38,40)
• InChIKey: GUULERQDDMNATO-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 112.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.63
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-(2-morpholin-4-ylethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-(2-morpholin-4-ylethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 118555147) is tert-butyl 4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-(2-morpholin-4-ylethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-(2-morpholin-4-ylethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-(2-morpholin-4-ylethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(Oc1cc(-c2cnc(C3=CCN(C(=O)OC(C)(C)C)CC3)c(OCCN3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of tert-butyl 4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-(2-morpholin-4-ylethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is GUULERQDDMNATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40Cl2FN5O5/c1-21(29-25(35)5-6-26(37)30(29)36)46-28-18-24(20-40-32(28)38)23-17-27(45-16-13-41-11-14-44-15-12-41)31(39-19-23)22-7-9-42(10-8-22)33(43)47-34(2,3)4/h5-7,17-21H,8-16H2,1-4H3,(H2,38,40).

What are the key properties of tert-butyl 4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-(2-morpholin-4-ylethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-(2-morpholin-4-ylethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 688.63 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-(2-morpholin-4-ylethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 118555147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).