[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate

C33H39FN2O5 — CID 155341963

IUPAC[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate
SMILESCCN(Cc1cc(C(=O)Oc2cccc([C@@H](CC(=O)OC)C3CC3)c2)c(C)cc1-c1cc(OC)ncc1F)C(C)C
InChIInChI=1S/C33H39FN2O5/c1-7-36(20(2)3)19-24-15-26(21(4)13-28(24)29-16-31(39-5)35-18-30(29)34)33(38)41-25-10-8-9-23(14-25)27(22-11-12-22)17-32(37)40-6/h8-10,13-16,18,20,22,27H,7,11-12,17,19H2,1-6H3/t27-/m0/s1
InChIKeyYRNSZBDPPOTKLD-MHZLTWQESA-N
MW562.68 g/mol
LogP6.71
Rot. Bonds12

About [3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate

[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate (PubChem CID 155341963) has the molecular formula C33H39FN2O5 and a molecular weight of 562.68 g/mol. Its IUPAC name is [3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate.

Molecular Properties

Compound Name[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate
PubChem CID155341963
Molecular FormulaC33H39FN2O5
Molecular Weight562.68 g/mol
Exact Mass562.28
IUPAC Name[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate
SMILESCCN(Cc1cc(C(=O)Oc2cccc([C@@H](CC(=O)OC)C3CC3)c2)c(C)cc1-c1cc(OC)ncc1F)C(C)C
InChIInChI=1S/C33H39FN2O5/c1-7-36(20(2)3)19-24-15-26(21(4)13-28(24)29-16-31(39-5)35-18-30(29)34)33(38)41-25-10-8-9-23(14-25)27(22-11-12-22)17-32(37)40-6/h8-10,13-16,18,20,22,27H,7,11-12,17,19H2,1-6H3/t27-/m0/s1
InChIKeyYRNSZBDPPOTKLD-MHZLTWQESA-N
XLogP6.71
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.68
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate?
The IUPAC name of [3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate (CID 155341963) is [3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate.
What is the SMILES notation for [3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate?
The canonical SMILES for [3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate is CCN(Cc1cc(C(=O)Oc2cccc([C@@H](CC(=O)OC)C3CC3)c2)c(C)cc1-c1cc(OC)ncc1F)C(C)C.
What is the InChIKey of [3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate?
The InChIKey is YRNSZBDPPOTKLD-MHZLTWQESA-N. The full InChI is InChI=1S/C33H39FN2O5/c1-7-36(20(2)3)19-24-15-26(21(4)13-28(24)29-16-31(39-5)35-18-30(29)34)33(38)41-25-10-8-9-23(14-25)27(22-11-12-22)17-32(37)40-6/h8-10,13-16,18,20,22,27H,7,11-12,17,19H2,1-6H3/t27-/m0/s1.
What are the key properties of [3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate?
[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate has a molecular weight of 562.68 g/mol, XLogP of 6.71, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate is sourced from PubChem (CID 155341963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).