5-[2-[7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid

C25H18ClF3N6O3S — CID 162684076

IUPAC5-[2-[7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2cnc(C3CCC4CC(c5cc(Cl)ccc5-n5cc(C(F)(F)F)nn5)=CC(=O)N43)[nH]2)s1
InChIInChI=1S/C25H18ClF3N6O3S/c26-13-1-3-17(34-11-21(32-33-34)25(27,28)29)15(9-13)12-7-14-2-4-18(35(14)22(36)8-12)23-30-10-16(31-23)19-5-6-20(39-19)24(37)38/h1,3,5-6,8-11,14,18H,2,4,7H2,(H,30,31)(H,37,38)
InChIKeyYHFXCZDCIALUJO-UHFFFAOYSA-N
MW574.97 g/mol
LogP5.61
Rot. Bonds5

About 5-[2-[7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid

5-[2-[7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid (PubChem CID 162684076) has the molecular formula C25H18ClF3N6O3S and a molecular weight of 574.97 g/mol. Its IUPAC name is 5-[2-[7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid
PubChem CID162684076
Molecular FormulaC25H18ClF3N6O3S
Molecular Weight574.97 g/mol
Exact Mass574.08
IUPAC Name5-[2-[7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2cnc(C3CCC4CC(c5cc(Cl)ccc5-n5cc(C(F)(F)F)nn5)=CC(=O)N43)[nH]2)s1
InChIInChI=1S/C25H18ClF3N6O3S/c26-13-1-3-17(34-11-21(32-33-34)25(27,28)29)15(9-13)12-7-14-2-4-18(35(14)22(36)8-12)23-30-10-16(31-23)19-5-6-20(39-19)24(37)38/h1,3,5-6,8-11,14,18H,2,4,7H2,(H,30,31)(H,37,38)
InChIKeyYHFXCZDCIALUJO-UHFFFAOYSA-N
XLogP5.61
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.97
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[2-[7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-[7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid (CID 162684076) is 5-[2-[7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-[7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-[7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid is O=C(O)c1ccc(-c2cnc(C3CCC4CC(c5cc(Cl)ccc5-n5cc(C(F)(F)F)nn5)=CC(=O)N43)[nH]2)s1.
What is the InChIKey of 5-[2-[7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid?
The InChIKey is YHFXCZDCIALUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N6O3S/c26-13-1-3-17(34-11-21(32-33-34)25(27,28)29)15(9-13)12-7-14-2-4-18(35(14)22(36)8-12)23-30-10-16(31-23)19-5-6-20(39-19)24(37)38/h1,3,5-6,8-11,14,18H,2,4,7H2,(H,30,31)(H,37,38).
What are the key properties of 5-[2-[7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid?
5-[2-[7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid has a molecular weight of 574.97 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 162684076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).