propan-2-yl 5-benzyl-4-chloro-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]pyridine-2-carboxylate

C32H30ClF2N3O7 — CID 59158465

IUPACpropan-2-yl 5-benzyl-4-chloro-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]pyridine-2-carboxylate
SMILESCCOC(=O)CC(=O)N(CC(F)(F)CN1C(=O)c2ccccc2C1=O)c1c(C(=O)OC(C)C)ncc(Cc2ccccc2)c1Cl
InChIInChI=1S/C32H30ClF2N3O7/c1-4-44-25(40)15-24(39)37(17-32(34,35)18-38-29(41)22-12-8-9-13-23(22)30(38)42)28-26(33)21(14-20-10-6-5-7-11-20)16-36-27(28)31(43)45-19(2)3/h5-13,16,19H,4,14-15,17-18H2,1-3H3
InChIKeyTYMLYBRRTMZUQO-UHFFFAOYSA-N
MW642.06 g/mol
LogP5.11
Rot. Bonds12

About propan-2-yl 5-benzyl-4-chloro-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]pyridine-2-carboxylate

propan-2-yl 5-benzyl-4-chloro-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]pyridine-2-carboxylate (PubChem CID 59158465) has the molecular formula C32H30ClF2N3O7 and a molecular weight of 642.06 g/mol. Its IUPAC name is propan-2-yl 5-benzyl-4-chloro-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-benzyl-4-chloro-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]pyridine-2-carboxylate
PubChem CID59158465
Molecular FormulaC32H30ClF2N3O7
Molecular Weight642.06 g/mol
Exact Mass641.17
IUPAC Namepropan-2-yl 5-benzyl-4-chloro-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]pyridine-2-carboxylate
SMILESCCOC(=O)CC(=O)N(CC(F)(F)CN1C(=O)c2ccccc2C1=O)c1c(C(=O)OC(C)C)ncc(Cc2ccccc2)c1Cl
InChIInChI=1S/C32H30ClF2N3O7/c1-4-44-25(40)15-24(39)37(17-32(34,35)18-38-29(41)22-12-8-9-13-23(22)30(38)42)28-26(33)21(14-20-10-6-5-7-11-20)16-36-27(28)31(43)45-19(2)3/h5-13,16,19H,4,14-15,17-18H2,1-3H3
InChIKeyTYMLYBRRTMZUQO-UHFFFAOYSA-N
XLogP5.11
TPSA123.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.06
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-benzyl-4-chloro-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]pyridine-2-carboxylate?
The IUPAC name of propan-2-yl 5-benzyl-4-chloro-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]pyridine-2-carboxylate (CID 59158465) is propan-2-yl 5-benzyl-4-chloro-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]pyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-benzyl-4-chloro-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]pyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 5-benzyl-4-chloro-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]pyridine-2-carboxylate is CCOC(=O)CC(=O)N(CC(F)(F)CN1C(=O)c2ccccc2C1=O)c1c(C(=O)OC(C)C)ncc(Cc2ccccc2)c1Cl.
What is the InChIKey of propan-2-yl 5-benzyl-4-chloro-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]pyridine-2-carboxylate?
The InChIKey is TYMLYBRRTMZUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF2N3O7/c1-4-44-25(40)15-24(39)37(17-32(34,35)18-38-29(41)22-12-8-9-13-23(22)30(38)42)28-26(33)21(14-20-10-6-5-7-11-20)16-36-27(28)31(43)45-19(2)3/h5-13,16,19H,4,14-15,17-18H2,1-3H3.
What are the key properties of propan-2-yl 5-benzyl-4-chloro-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]pyridine-2-carboxylate?
propan-2-yl 5-benzyl-4-chloro-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]pyridine-2-carboxylate has a molecular weight of 642.06 g/mol, XLogP of 5.11, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-benzyl-4-chloro-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]pyridine-2-carboxylate is sourced from PubChem (CID 59158465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).