4-[2-[(3S,8aR)-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]-3-fluoropyridine-2-carboxylic acid

C26H18ClF4N7O3 — CID 169058542

IUPAC4-[2-[(3S,8aR)-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]-3-fluoropyridine-2-carboxylic acid
SMILESO=C(O)c1nccc(-c2cnc([C@@H]3CC[C@@H]4CC(c5cc(Cl)ccc5-n5cc(C(F)(F)F)nn5)=CC(=O)N43)[nH]2)c1F
InChIInChI=1S/C26H18ClF4N7O3/c27-13-1-3-18(37-11-20(35-36-37)26(29,30)31)16(9-13)12-7-14-2-4-19(38(14)21(39)8-12)24-33-10-17(34-24)15-5-6-32-23(22(15)28)25(40)41/h1,3,5-6,8-11,14,19H,2,4,7H2,(H,33,34)(H,40,41)/t14-,19+/m1/s1
InChIKeyNGJGSGNOKLPQKE-KUHUBIRLSA-N
MW587.92 g/mol
LogP5.08
Rot. Bonds5

About 4-[2-[(3S,8aR)-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]-3-fluoropyridine-2-carboxylic acid

4-[2-[(3S,8aR)-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]-3-fluoropyridine-2-carboxylic acid (PubChem CID 169058542) has the molecular formula C26H18ClF4N7O3 and a molecular weight of 587.92 g/mol. Its IUPAC name is 4-[2-[(3S,8aR)-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]-3-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(3S,8aR)-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]-3-fluoropyridine-2-carboxylic acid
PubChem CID169058542
Molecular FormulaC26H18ClF4N7O3
Molecular Weight587.92 g/mol
Exact Mass587.11
IUPAC Name4-[2-[(3S,8aR)-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]-3-fluoropyridine-2-carboxylic acid
SMILESO=C(O)c1nccc(-c2cnc([C@@H]3CC[C@@H]4CC(c5cc(Cl)ccc5-n5cc(C(F)(F)F)nn5)=CC(=O)N43)[nH]2)c1F
InChIInChI=1S/C26H18ClF4N7O3/c27-13-1-3-18(37-11-20(35-36-37)26(29,30)31)16(9-13)12-7-14-2-4-19(38(14)21(39)8-12)24-33-10-17(34-24)15-5-6-32-23(22(15)28)25(40)41/h1,3,5-6,8-11,14,19H,2,4,7H2,(H,33,34)(H,40,41)/t14-,19+/m1/s1
InChIKeyNGJGSGNOKLPQKE-KUHUBIRLSA-N
XLogP5.08
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.92
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[(3S,8aR)-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]-3-fluoropyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S,8aR)-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]-3-fluoropyridine-2-carboxylic acid?
The IUPAC name of 4-[2-[(3S,8aR)-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]-3-fluoropyridine-2-carboxylic acid (CID 169058542) is 4-[2-[(3S,8aR)-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]-3-fluoropyridine-2-carboxylic acid.
What is the SMILES notation for 4-[2-[(3S,8aR)-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]-3-fluoropyridine-2-carboxylic acid?
The canonical SMILES for 4-[2-[(3S,8aR)-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]-3-fluoropyridine-2-carboxylic acid is O=C(O)c1nccc(-c2cnc([C@@H]3CC[C@@H]4CC(c5cc(Cl)ccc5-n5cc(C(F)(F)F)nn5)=CC(=O)N43)[nH]2)c1F.
What is the InChIKey of 4-[2-[(3S,8aR)-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]-3-fluoropyridine-2-carboxylic acid?
The InChIKey is NGJGSGNOKLPQKE-KUHUBIRLSA-N. The full InChI is InChI=1S/C26H18ClF4N7O3/c27-13-1-3-18(37-11-20(35-36-37)26(29,30)31)16(9-13)12-7-14-2-4-19(38(14)21(39)8-12)24-33-10-17(34-24)15-5-6-32-23(22(15)28)25(40)41/h1,3,5-6,8-11,14,19H,2,4,7H2,(H,33,34)(H,40,41)/t14-,19+/m1/s1.
What are the key properties of 4-[2-[(3S,8aR)-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]-3-fluoropyridine-2-carboxylic acid?
4-[2-[(3S,8aR)-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]-3-fluoropyridine-2-carboxylic acid has a molecular weight of 587.92 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3S,8aR)-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]-3-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 169058542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).