4-(1,3-benzodioxol-5-yl)-1-[2-[(4-ethylpyrimidin-2-yl)-propylamino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C30H35FN4O5 — CID 22322957

IUPAC4-(1,3-benzodioxol-5-yl)-1-[2-[(4-ethylpyrimidin-2-yl)-propylamino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCN(CCN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1c1ccc(OC)c(F)c1)c1nccc(CC)n1
InChIInChI=1S/C30H35FN4O5/c1-4-12-34(30-32-11-10-21(5-2)33-30)13-14-35-17-22(19-6-9-25-26(16-19)40-18-39-25)27(29(36)37)28(35)20-7-8-24(38-3)23(31)15-20/h6-11,15-16,22,27-28H,4-5,12-14,17-18H2,1-3H3,(H,36,37)
InChIKeySOBGQQIHPKORSI-UHFFFAOYSA-N
MW550.63 g/mol
LogP4.67
Rot. Bonds11

About 4-(1,3-benzodioxol-5-yl)-1-[2-[(4-ethylpyrimidin-2-yl)-propylamino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid

4-(1,3-benzodioxol-5-yl)-1-[2-[(4-ethylpyrimidin-2-yl)-propylamino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 22322957) has the molecular formula C30H35FN4O5 and a molecular weight of 550.63 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-[2-[(4-ethylpyrimidin-2-yl)-propylamino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1-[2-[(4-ethylpyrimidin-2-yl)-propylamino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID22322957
Molecular FormulaC30H35FN4O5
Molecular Weight550.63 g/mol
Exact Mass550.26
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-[2-[(4-ethylpyrimidin-2-yl)-propylamino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCN(CCN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1c1ccc(OC)c(F)c1)c1nccc(CC)n1
InChIInChI=1S/C30H35FN4O5/c1-4-12-34(30-32-11-10-21(5-2)33-30)13-14-35-17-22(19-6-9-25-26(16-19)40-18-39-25)27(29(36)37)28(35)20-7-8-24(38-3)23(31)15-20/h6-11,15-16,22,27-28H,4-5,12-14,17-18H2,1-3H3,(H,36,37)
InChIKeySOBGQQIHPKORSI-UHFFFAOYSA-N
XLogP4.67
TPSA97.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.63
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[2-[(4-ethylpyrimidin-2-yl)-propylamino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[2-[(4-ethylpyrimidin-2-yl)-propylamino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 22322957) is 4-(1,3-benzodioxol-5-yl)-1-[2-[(4-ethylpyrimidin-2-yl)-propylamino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-[2-[(4-ethylpyrimidin-2-yl)-propylamino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-[2-[(4-ethylpyrimidin-2-yl)-propylamino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCCN(CCN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1c1ccc(OC)c(F)c1)c1nccc(CC)n1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-[2-[(4-ethylpyrimidin-2-yl)-propylamino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SOBGQQIHPKORSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O5/c1-4-12-34(30-32-11-10-21(5-2)33-30)13-14-35-17-22(19-6-9-25-26(16-19)40-18-39-25)27(29(36)37)28(35)20-7-8-24(38-3)23(31)15-20/h6-11,15-16,22,27-28H,4-5,12-14,17-18H2,1-3H3,(H,36,37).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-[2-[(4-ethylpyrimidin-2-yl)-propylamino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
4-(1,3-benzodioxol-5-yl)-1-[2-[(4-ethylpyrimidin-2-yl)-propylamino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 550.63 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-1-[2-[(4-ethylpyrimidin-2-yl)-propylamino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22322957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).