2-[(2S)-2-[[5-(2-methylpyrazol-3-yl)thiophen-2-yl]amino]-3-[2-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione

C26H21F3N4O2S — CID 152513946

IUPAC2-[(2S)-2-[[5-(2-methylpyrazol-3-yl)thiophen-2-yl]amino]-3-[2-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione
SMILESCn1nccc1-c1ccc(N[C@@H](Cc2ccccc2C(F)(F)F)CN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C26H21F3N4O2S/c1-32-21(12-13-30-32)22-10-11-23(36-22)31-17(14-16-6-2-5-9-20(16)26(27,28)29)15-33-24(34)18-7-3-4-8-19(18)25(33)35/h2-13,17,31H,14-15H2,1H3/t17-/m0/s1
InChIKeyYGCGHHPPWXCVDF-KRWDZBQOSA-N
MW510.54 g/mol
LogP5.49
Rot. Bonds7

About 2-[(2S)-2-[[5-(2-methylpyrazol-3-yl)thiophen-2-yl]amino]-3-[2-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione

2-[(2S)-2-[[5-(2-methylpyrazol-3-yl)thiophen-2-yl]amino]-3-[2-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione (PubChem CID 152513946) has the molecular formula C26H21F3N4O2S and a molecular weight of 510.54 g/mol. Its IUPAC name is 2-[(2S)-2-[[5-(2-methylpyrazol-3-yl)thiophen-2-yl]amino]-3-[2-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-2-[[5-(2-methylpyrazol-3-yl)thiophen-2-yl]amino]-3-[2-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione
PubChem CID152513946
Molecular FormulaC26H21F3N4O2S
Molecular Weight510.54 g/mol
Exact Mass510.13
IUPAC Name2-[(2S)-2-[[5-(2-methylpyrazol-3-yl)thiophen-2-yl]amino]-3-[2-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione
SMILESCn1nccc1-c1ccc(N[C@@H](Cc2ccccc2C(F)(F)F)CN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C26H21F3N4O2S/c1-32-21(12-13-30-32)22-10-11-23(36-22)31-17(14-16-6-2-5-9-20(16)26(27,28)29)15-33-24(34)18-7-3-4-8-19(18)25(33)35/h2-13,17,31H,14-15H2,1H3/t17-/m0/s1
InChIKeyYGCGHHPPWXCVDF-KRWDZBQOSA-N
XLogP5.49
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.54
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
CID 76576325
5-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-ethylpyrazol-3-yl)thiophene-2-carboxamide
CID 174682435
4-(5-chloro-3-methyltriazol-4-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]benzamide
CID 59354989
N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-2-(2-methylpyrazol-3-yl)-1,3-thiazole-5-carboxamide
CID 58226869
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(2-methylpyrazol-3-yl)furan-3-carboxamide
CID 24997112
N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-1-methyl-5-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide
CID 74382819
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-1-methyl-5-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide
CID 24997128
(3R)-3-(aminomethyl)-1-[5-(2-methylpyrazol-3-yl)furan-2-yl]-4-[2-(trifluoromethyl)phenyl]butan-1-one
CID 58201530
4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxythiophene-2-carboxamide
CID 173490875
N-[4-(2-methylpyrazol-3-yl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 151155997
2-[2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]isoindole-1,3-dione
CID 55352381
N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-1-methylpyrazol-5-yl)-5-methylthiophene-2-carboxamide
CID 74382161

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[5-(2-methylpyrazol-3-yl)thiophen-2-yl]amino]-3-[2-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-2-[[5-(2-methylpyrazol-3-yl)thiophen-2-yl]amino]-3-[2-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione (CID 152513946) is 2-[(2S)-2-[[5-(2-methylpyrazol-3-yl)thiophen-2-yl]amino]-3-[2-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-2-[[5-(2-methylpyrazol-3-yl)thiophen-2-yl]amino]-3-[2-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-2-[[5-(2-methylpyrazol-3-yl)thiophen-2-yl]amino]-3-[2-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione is Cn1nccc1-c1ccc(N[C@@H](Cc2ccccc2C(F)(F)F)CN2C(=O)c3ccccc3C2=O)s1.
What is the InChIKey of 2-[(2S)-2-[[5-(2-methylpyrazol-3-yl)thiophen-2-yl]amino]-3-[2-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione?
The InChIKey is YGCGHHPPWXCVDF-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H21F3N4O2S/c1-32-21(12-13-30-32)22-10-11-23(36-22)31-17(14-16-6-2-5-9-20(16)26(27,28)29)15-33-24(34)18-7-3-4-8-19(18)25(33)35/h2-13,17,31H,14-15H2,1H3/t17-/m0/s1.
What are the key properties of 2-[(2S)-2-[[5-(2-methylpyrazol-3-yl)thiophen-2-yl]amino]-3-[2-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione?
2-[(2S)-2-[[5-(2-methylpyrazol-3-yl)thiophen-2-yl]amino]-3-[2-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione has a molecular weight of 510.54 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[5-(2-methylpyrazol-3-yl)thiophen-2-yl]amino]-3-[2-(trifluoromethyl)phenyl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 152513946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).