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

C27H19ClF4N4O3S — CID 76576325

IUPAC5-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
SMILESCn1ncc(F)c1-c1cc(C(=O)NC(Cc2ccccc2C(F)(F)F)CN2C(=O)c3ccccc3C2=O)sc1Cl
InChIInChI=1S/C27H19ClF4N4O3S/c1-35-22(20(29)12-33-35)18-11-21(40-23(18)28)24(37)34-15(10-14-6-2-5-9-19(14)27(30,31)32)13-36-25(38)16-7-3-4-8-17(16)26(36)39/h2-9,11-12,15H,10,13H2,1H3,(H,34,37)
InChIKeyFNIICTXPLCESOS-UHFFFAOYSA-N
MW590.99 g/mol
LogP5.60
Rot. Bonds7

About 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

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 (PubChem CID 76576325) has the molecular formula C27H19ClF4N4O3S and a molecular weight of 590.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID76576325
Molecular FormulaC27H19ClF4N4O3S
Molecular Weight590.99 g/mol
Exact Mass590.08
IUPAC Name5-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
SMILESCn1ncc(F)c1-c1cc(C(=O)NC(Cc2ccccc2C(F)(F)F)CN2C(=O)c3ccccc3C2=O)sc1Cl
InChIInChI=1S/C27H19ClF4N4O3S/c1-35-22(20(29)12-33-35)18-11-21(40-23(18)28)24(37)34-15(10-14-6-2-5-9-19(14)27(30,31)32)13-36-25(38)16-7-3-4-8-17(16)26(36)39/h2-9,11-12,15H,10,13H2,1H3,(H,34,37)
InChIKeyFNIICTXPLCESOS-UHFFFAOYSA-N
XLogP5.60
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.99
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ncc(F)c1-c1cc(C(=O)NC(Cc2ccccc2C(F)(F)F)CN2C(=O)c3ccccc3C2=O)sc1Cl.
What is the InChIKey of 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?
The InChIKey is FNIICTXPLCESOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF4N4O3S/c1-35-22(20(29)12-33-35)18-11-21(40-23(18)28)24(37)34-15(10-14-6-2-5-9-19(14)27(30,31)32)13-36-25(38)16-7-3-4-8-17(16)26(36)39/h2-9,11-12,15H,10,13H2,1H3,(H,34,37).
What are the key properties of 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?
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 has a molecular weight of 590.99 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 76576325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).