3-[4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid

C26H32FN3O2S — CID 122586486

IUPAC3-[4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N2CCCC2C(C)(C)F)c(Nc2ccc3nc(C)sc3c2)c1
InChIInChI=1S/C26H32FN3O2S/c1-5-17(14-25(31)32)18-8-11-22(30-12-6-7-24(30)26(3,4)27)21(13-18)29-19-9-10-20-23(15-19)33-16(2)28-20/h8-11,13,15,17,24,29H,5-7,12,14H2,1-4H3,(H,31,32)
InChIKeyQQJSEUBCHRKBLR-UHFFFAOYSA-N
MW469.63 g/mol
LogP7.03
Rot. Bonds8

About 3-[4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid

3-[4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid (PubChem CID 122586486) has the molecular formula C26H32FN3O2S and a molecular weight of 469.63 g/mol. Its IUPAC name is 3-[4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid
PubChem CID122586486
Molecular FormulaC26H32FN3O2S
Molecular Weight469.63 g/mol
Exact Mass469.22
IUPAC Name3-[4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N2CCCC2C(C)(C)F)c(Nc2ccc3nc(C)sc3c2)c1
InChIInChI=1S/C26H32FN3O2S/c1-5-17(14-25(31)32)18-8-11-22(30-12-6-7-24(30)26(3,4)27)21(13-18)29-19-9-10-20-23(15-19)33-16(2)28-20/h8-11,13,15,17,24,29H,5-7,12,14H2,1-4H3,(H,31,32)
InChIKeyQQJSEUBCHRKBLR-UHFFFAOYSA-N
XLogP7.03
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid?
The IUPAC name of 3-[4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid (CID 122586486) is 3-[4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid.
What is the SMILES notation for 3-[4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid?
The canonical SMILES for 3-[4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc(N2CCCC2C(C)(C)F)c(Nc2ccc3nc(C)sc3c2)c1.
What is the InChIKey of 3-[4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid?
The InChIKey is QQJSEUBCHRKBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O2S/c1-5-17(14-25(31)32)18-8-11-22(30-12-6-7-24(30)26(3,4)27)21(13-18)29-19-9-10-20-23(15-19)33-16(2)28-20/h8-11,13,15,17,24,29H,5-7,12,14H2,1-4H3,(H,31,32).
What are the key properties of 3-[4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid?
3-[4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid has a molecular weight of 469.63 g/mol, XLogP of 7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid is sourced from PubChem (CID 122586486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).