3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid

C25H29F3N2O4 — CID 122587144

IUPAC3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N2CCCC2C(C)(C)F)c(Nc2ccc3c(c2)OC(F)(F)O3)c1
InChIInChI=1S/C25H29F3N2O4/c1-4-15(13-23(31)32)16-7-9-19(30-11-5-6-22(30)24(2,3)26)18(12-16)29-17-8-10-20-21(14-17)34-25(27,28)33-20/h7-10,12,14-15,22,29H,4-6,11,13H2,1-3H3,(H,31,32)
InChIKeyJSWOHBCAQXDZQB-UHFFFAOYSA-N
MW478.51 g/mol
LogP6.44
Rot. Bonds8

About 3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid

3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid (PubChem CID 122587144) has the molecular formula C25H29F3N2O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is 3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
PubChem CID122587144
Molecular FormulaC25H29F3N2O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Name3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N2CCCC2C(C)(C)F)c(Nc2ccc3c(c2)OC(F)(F)O3)c1
InChIInChI=1S/C25H29F3N2O4/c1-4-15(13-23(31)32)16-7-9-19(30-11-5-6-22(30)24(2,3)26)18(12-16)29-17-8-10-20-21(14-17)34-25(27,28)33-20/h7-10,12,14-15,22,29H,4-6,11,13H2,1-3H3,(H,31,32)
InChIKeyJSWOHBCAQXDZQB-UHFFFAOYSA-N
XLogP6.44
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid?
The IUPAC name of 3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid (CID 122587144) is 3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid.
What is the SMILES notation for 3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid?
The canonical SMILES for 3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc(N2CCCC2C(C)(C)F)c(Nc2ccc3c(c2)OC(F)(F)O3)c1.
What is the InChIKey of 3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid?
The InChIKey is JSWOHBCAQXDZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O4/c1-4-15(13-23(31)32)16-7-9-19(30-11-5-6-22(30)24(2,3)26)18(12-16)29-17-8-10-20-21(14-17)34-25(27,28)33-20/h7-10,12,14-15,22,29H,4-6,11,13H2,1-3H3,(H,31,32).
What are the key properties of 3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid?
3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid has a molecular weight of 478.51 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid is sourced from PubChem (CID 122587144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).