[3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] 4-cyclopropyloxy-3-methoxybenzoate

C26H26ClFN2O6 — CID 123669464

IUPAC[3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] 4-cyclopropyloxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(O)(CN)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OC1CC1
InChIInChI=1S/C26H26ClFN2O6/c1-33-21-9-10-23(30-24(21)15-3-7-19(28)18(27)11-15)26(32,13-29)14-35-25(31)16-4-8-20(22(12-16)34-2)36-17-5-6-17/h3-4,7-12,17,32H,5-6,13-14,29H2,1-2H3
InChIKeyCQWXBDBAOKGJGX-UHFFFAOYSA-N
MW516.95 g/mol
LogP4.10
Rot. Bonds10

About [3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] 4-cyclopropyloxy-3-methoxybenzoate

[3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] 4-cyclopropyloxy-3-methoxybenzoate (PubChem CID 123669464) has the molecular formula C26H26ClFN2O6 and a molecular weight of 516.95 g/mol. Its IUPAC name is [3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] 4-cyclopropyloxy-3-methoxybenzoate.

Molecular Properties

Compound Name[3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] 4-cyclopropyloxy-3-methoxybenzoate
PubChem CID123669464
Molecular FormulaC26H26ClFN2O6
Molecular Weight516.95 g/mol
Exact Mass516.15
IUPAC Name[3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] 4-cyclopropyloxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(O)(CN)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OC1CC1
InChIInChI=1S/C26H26ClFN2O6/c1-33-21-9-10-23(30-24(21)15-3-7-19(28)18(27)11-15)26(32,13-29)14-35-25(31)16-4-8-20(22(12-16)34-2)36-17-5-6-17/h3-4,7-12,17,32H,5-6,13-14,29H2,1-2H3
InChIKeyCQWXBDBAOKGJGX-UHFFFAOYSA-N
XLogP4.10
TPSA113.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.95
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] 4-cyclopropyloxy-3-methoxybenzoate?
The IUPAC name of [3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] 4-cyclopropyloxy-3-methoxybenzoate (CID 123669464) is [3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] 4-cyclopropyloxy-3-methoxybenzoate.
What is the SMILES notation for [3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] 4-cyclopropyloxy-3-methoxybenzoate?
The canonical SMILES for [3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] 4-cyclopropyloxy-3-methoxybenzoate is COc1cc(C(=O)OCC(O)(CN)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OC1CC1.
What is the InChIKey of [3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] 4-cyclopropyloxy-3-methoxybenzoate?
The InChIKey is CQWXBDBAOKGJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O6/c1-33-21-9-10-23(30-24(21)15-3-7-19(28)18(27)11-15)26(32,13-29)14-35-25(31)16-4-8-20(22(12-16)34-2)36-17-5-6-17/h3-4,7-12,17,32H,5-6,13-14,29H2,1-2H3.
What are the key properties of [3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] 4-cyclopropyloxy-3-methoxybenzoate?
[3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] 4-cyclopropyloxy-3-methoxybenzoate has a molecular weight of 516.95 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] 4-cyclopropyloxy-3-methoxybenzoate is sourced from PubChem (CID 123669464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).