[2-[[(3S)-1-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate

C22H25ClF2N4O5 — CID 69367505

IUPAC[2-[[(3S)-1-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N[C@H]1CCN(c2nc(OCc3ccc(F)cc3F)c(Cl)c(=O)n2C(C)C)C1
InChIInChI=1S/C22H25ClF2N4O5/c1-12(2)29-21(32)19(23)20(34-10-14-4-5-15(24)8-17(14)25)27-22(29)28-7-6-16(9-28)26-18(31)11-33-13(3)30/h4-5,8,12,16H,6-7,9-11H2,1-3H3,(H,26,31)/t16-/m0/s1
InChIKeyGNKCJFHJRBIKSA-INIZCTEOSA-N
MW498.91 g/mol
LogP2.59
Rot. Bonds8

About [2-[[(3S)-1-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate

[2-[[(3S)-1-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate (PubChem CID 69367505) has the molecular formula C22H25ClF2N4O5 and a molecular weight of 498.91 g/mol. Its IUPAC name is [2-[[(3S)-1-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[[(3S)-1-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate
PubChem CID69367505
Molecular FormulaC22H25ClF2N4O5
Molecular Weight498.91 g/mol
Exact Mass498.15
IUPAC Name[2-[[(3S)-1-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N[C@H]1CCN(c2nc(OCc3ccc(F)cc3F)c(Cl)c(=O)n2C(C)C)C1
InChIInChI=1S/C22H25ClF2N4O5/c1-12(2)29-21(32)19(23)20(34-10-14-4-5-15(24)8-17(14)25)27-22(29)28-7-6-16(9-28)26-18(31)11-33-13(3)30/h4-5,8,12,16H,6-7,9-11H2,1-3H3,(H,26,31)/t16-/m0/s1
InChIKeyGNKCJFHJRBIKSA-INIZCTEOSA-N
XLogP2.59
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.91
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[[(3S)-1-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate?
The IUPAC name of [2-[[(3S)-1-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate (CID 69367505) is [2-[[(3S)-1-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[[(3S)-1-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[[(3S)-1-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate is CC(=O)OCC(=O)N[C@H]1CCN(c2nc(OCc3ccc(F)cc3F)c(Cl)c(=O)n2C(C)C)C1.
What is the InChIKey of [2-[[(3S)-1-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate?
The InChIKey is GNKCJFHJRBIKSA-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25ClF2N4O5/c1-12(2)29-21(32)19(23)20(34-10-14-4-5-15(24)8-17(14)25)27-22(29)28-7-6-16(9-28)26-18(31)11-33-13(3)30/h4-5,8,12,16H,6-7,9-11H2,1-3H3,(H,26,31)/t16-/m0/s1.
What are the key properties of [2-[[(3S)-1-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate?
[2-[[(3S)-1-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate has a molecular weight of 498.91 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate is sourced from PubChem (CID 69367505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).