5-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid

C25H16ClF5N6O3S — CID 169058476

IUPAC5-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cc(C(F)(F)F)nn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)cc1F
InChIInChI=1S/C25H16ClF5N6O3S/c26-12-2-4-15(36-9-18(34-35-36)25(29,30)31)20(21(12)28)10-5-11-1-3-16(37(11)19(38)6-10)23-32-8-14(33-23)17-7-13(27)22(41-17)24(39)40/h2,4,6-9,11,16H,1,3,5H2,(H,32,33)(H,39,40)/t11-,16+/m1/s1
InChIKeyYEZYETGMGFHWLA-BZNIZROVSA-N
MW610.95 g/mol
LogP5.89
Rot. Bonds5

About 5-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid

5-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid (PubChem CID 169058476) has the molecular formula C25H16ClF5N6O3S and a molecular weight of 610.95 g/mol. Its IUPAC name is 5-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid
PubChem CID169058476
Molecular FormulaC25H16ClF5N6O3S
Molecular Weight610.95 g/mol
Exact Mass610.06
IUPAC Name5-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cc(C(F)(F)F)nn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)cc1F
InChIInChI=1S/C25H16ClF5N6O3S/c26-12-2-4-15(36-9-18(34-35-36)25(29,30)31)20(21(12)28)10-5-11-1-3-16(37(11)19(38)6-10)23-32-8-14(33-23)17-7-13(27)22(41-17)24(39)40/h2,4,6-9,11,16H,1,3,5H2,(H,32,33)(H,39,40)/t11-,16+/m1/s1
InChIKeyYEZYETGMGFHWLA-BZNIZROVSA-N
XLogP5.89
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.95
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid?
The IUPAC name of 5-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid (CID 169058476) is 5-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid is O=C(O)c1sc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cc(C(F)(F)F)nn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)cc1F.
What is the InChIKey of 5-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid?
The InChIKey is YEZYETGMGFHWLA-BZNIZROVSA-N. The full InChI is InChI=1S/C25H16ClF5N6O3S/c26-12-2-4-15(36-9-18(34-35-36)25(29,30)31)20(21(12)28)10-5-11-1-3-16(37(11)19(38)6-10)23-32-8-14(33-23)17-7-13(27)22(41-17)24(39)40/h2,4,6-9,11,16H,1,3,5H2,(H,32,33)(H,39,40)/t11-,16+/m1/s1.
What are the key properties of 5-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid?
5-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid has a molecular weight of 610.95 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid is sourced from PubChem (CID 169058476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).