3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C32H31F3N4O5S — CID 173068923

IUPAC3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2-c2ccc(N3CCCC3)nc2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H30N4O3S.C2HF3O2/c1-33(29(37)23(18-28(35)36)17-21-9-3-2-4-10-21)30-32-26(20-38-30)25-12-6-5-11-24(25)22-13-14-27(31-19-22)34-15-7-8-16-34;3-2(4,5)1(6)7/h2-6,9-14,19-20,23H,7-8,15-18H2,1H3,(H,35,36);(H,6,7)
InChIKeyWUSXCXNUBIJVKW-UHFFFAOYSA-N
MW640.68 g/mol
LogP6.40
Rot. Bonds9

About 3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 173068923) has the molecular formula C32H31F3N4O5S and a molecular weight of 640.68 g/mol. Its IUPAC name is 3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID173068923
Molecular FormulaC32H31F3N4O5S
Molecular Weight640.68 g/mol
Exact Mass640.20
IUPAC Name3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2-c2ccc(N3CCCC3)nc2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H30N4O3S.C2HF3O2/c1-33(29(37)23(18-28(35)36)17-21-9-3-2-4-10-21)30-32-26(20-38-30)25-12-6-5-11-24(25)22-13-14-27(31-19-22)34-15-7-8-16-34;3-2(4,5)1(6)7/h2-6,9-14,19-20,23H,7-8,15-18H2,1H3,(H,35,36);(H,6,7)
InChIKeyWUSXCXNUBIJVKW-UHFFFAOYSA-N
XLogP6.40
TPSA123.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.68
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic 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

2-(4-(2-Aminopyridin-4-yl)-2-(bis(4-fluorophenyl)methyl)thiazol-5-yl)acetic acid
CID 16222206
(3R)-3-[cyclopropyl-[4-[2-(6-pyrazol-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid
CID 117898644
(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-pyrazol-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 117898651
2-(2-(Bis(4-fluorophenyl)methyl)-4-(2-(methylamino)pyridin-4-yl)thiazol-5-yl)acetic acid
CID 46229940
2-(2-(Bis(4-fluorophenyl)methyl)-4-(2-(dimethylamino)pyridin-4-yl)thiazol-5-yl)acetic acid
CID 46229941
2-(4-(2-(Azetidin-1-yl)pyridin-4-yl)-2-(bis(4-fluorophenyl)methyl)thiazol-5-yl)acetic acid
CID 46229942
2-(2-(Bis(4-fluorophenyl)methyl)-4-(2-(pyrrolidin-1-yl)pyridin-4-yl)thiazol-5-yl)acetic acid
CID 46229943
2-(4-(2-(4-Acetylpiperazin-1-yl)pyridin-4-yl)-2-(bis(4-fluorophenyl)methyl)thiazol-5-yl)acetic acid
CID 46229991
2-(4-(6-Aminopyridin-3-yl)-2-(bis(4-fluorophenyl)methyl)thiazol-5-yl)acetic acid
CID 46229992
2-(4-(6-Amino-5-methylpyridin-3-yl)-2-(bis(4-fluorophenyl)methyl)thiazol-5-yl)acetic acid
CID 46229993
(3R)-3-benzyl-4-[[4-[3-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 46234730
(3R)-3-benzyl-4-[[4-[3-fluoro-2-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 53253112

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 173068923) is 3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is CN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2-c2ccc(N3CCCC3)nc2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WUSXCXNUBIJVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3S.C2HF3O2/c1-33(29(37)23(18-28(35)36)17-21-9-3-2-4-10-21)30-32-26(20-38-30)25-12-6-5-11-24(25)22-13-14-27(31-19-22)34-15-7-8-16-34;3-2(4,5)1(6)7/h2-6,9-14,19-20,23H,7-8,15-18H2,1H3,(H,35,36);(H,6,7).
What are the key properties of 3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 640.68 g/mol, XLogP of 6.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173068923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).