3-[3-(4-fluoroanilino)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid

C24H31FN2O3 — CID 122586535

IUPAC3-[3-(4-fluoroanilino)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N2CCCC2C(C)(C)O)c(Nc2ccc(F)cc2)c1
InChIInChI=1S/C24H31FN2O3/c1-4-16(15-23(28)29)17-7-12-21(27-13-5-6-22(27)24(2,3)30)20(14-17)26-19-10-8-18(25)9-11-19/h7-12,14,16,22,26,30H,4-6,13,15H2,1-3H3,(H,28,29)
InChIKeyGKWUPEQQVBGNEP-UHFFFAOYSA-N
MW414.52 g/mol
LogP5.28
Rot. Bonds8

About 3-[3-(4-fluoroanilino)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid

3-[3-(4-fluoroanilino)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid (PubChem CID 122586535) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is 3-[3-(4-fluoroanilino)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[3-(4-fluoroanilino)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
PubChem CID122586535
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name3-[3-(4-fluoroanilino)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N2CCCC2C(C)(C)O)c(Nc2ccc(F)cc2)c1
InChIInChI=1S/C24H31FN2O3/c1-4-16(15-23(28)29)17-7-12-21(27-13-5-6-22(27)24(2,3)30)20(14-17)26-19-10-8-18(25)9-11-19/h7-12,14,16,22,26,30H,4-6,13,15H2,1-3H3,(H,28,29)
InChIKeyGKWUPEQQVBGNEP-UHFFFAOYSA-N
XLogP5.28
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.52
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[3-(4-fluoroanilino)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid
CID 122586774
(3R)-3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122594361
3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122586740
3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methoxyphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122586265
(3R)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122593184
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
3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pentanoic acid
CID 122586433
3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122586069
3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122586071
3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122586761
methyl 3-[3-amino-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoate
CID 122587601
3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-(4-fluoroanilino)phenyl]pentanoic acid
CID 146422227

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluoroanilino)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid?
The IUPAC name of 3-[3-(4-fluoroanilino)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid (CID 122586535) is 3-[3-(4-fluoroanilino)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid.
What is the SMILES notation for 3-[3-(4-fluoroanilino)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid?
The canonical SMILES for 3-[3-(4-fluoroanilino)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc(N2CCCC2C(C)(C)O)c(Nc2ccc(F)cc2)c1.
What is the InChIKey of 3-[3-(4-fluoroanilino)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid?
The InChIKey is GKWUPEQQVBGNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O3/c1-4-16(15-23(28)29)17-7-12-21(27-13-5-6-22(27)24(2,3)30)20(14-17)26-19-10-8-18(25)9-11-19/h7-12,14,16,22,26,30H,4-6,13,15H2,1-3H3,(H,28,29).
What are the key properties of 3-[3-(4-fluoroanilino)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid?
3-[3-(4-fluoroanilino)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid has a molecular weight of 414.52 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluoroanilino)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid is sourced from PubChem (CID 122586535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).