4-[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]-5-fluoro-1H-imidazol-4-yl]-3-fluoropyridine-2-carboxylic acid

C26H16ClF6N7O3 — CID 162684619

IUPAC4-[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]-5-fluoro-1H-imidazol-4-yl]-3-fluoropyridine-2-carboxylic acid
SMILESO=C(O)c1nccc(-c2nc([C@@H]3CC[C@@H]4CC(c5c(-n6cc(C(F)(F)F)nn6)ccc(Cl)c5F)=CC(=O)N43)[nH]c2F)c1F
InChIInChI=1S/C26H16ClF6N7O3/c27-13-2-4-14(39-9-16(37-38-39)26(31,32)33)18(20(13)29)10-7-11-1-3-15(40(11)17(41)8-10)24-35-21(23(30)36-24)12-5-6-34-22(19(12)28)25(42)43/h2,4-6,8-9,11,15H,1,3,7H2,(H,35,36)(H,42,43)/t11-,15+/m1/s1
InChIKeyWGCQTEXRPFWXEH-ABAIWWIYSA-N
MW623.90 g/mol
LogP5.36
Rot. Bonds5

About 4-[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]-5-fluoro-1H-imidazol-4-yl]-3-fluoropyridine-2-carboxylic acid

4-[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]-5-fluoro-1H-imidazol-4-yl]-3-fluoropyridine-2-carboxylic acid (PubChem CID 162684619) has the molecular formula C26H16ClF6N7O3 and a molecular weight of 623.90 g/mol. Its IUPAC name is 4-[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]-5-fluoro-1H-imidazol-4-yl]-3-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[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]-5-fluoro-1H-imidazol-4-yl]-3-fluoropyridine-2-carboxylic acid
PubChem CID162684619
Molecular FormulaC26H16ClF6N7O3
Molecular Weight623.90 g/mol
Exact Mass623.09
IUPAC Name4-[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]-5-fluoro-1H-imidazol-4-yl]-3-fluoropyridine-2-carboxylic acid
SMILESO=C(O)c1nccc(-c2nc([C@@H]3CC[C@@H]4CC(c5c(-n6cc(C(F)(F)F)nn6)ccc(Cl)c5F)=CC(=O)N43)[nH]c2F)c1F
InChIInChI=1S/C26H16ClF6N7O3/c27-13-2-4-14(39-9-16(37-38-39)26(31,32)33)18(20(13)29)10-7-11-1-3-15(40(11)17(41)8-10)24-35-21(23(30)36-24)12-5-6-34-22(19(12)28)25(42)43/h2,4-6,8-9,11,15H,1,3,7H2,(H,35,36)(H,42,43)/t11-,15+/m1/s1
InChIKeyWGCQTEXRPFWXEH-ABAIWWIYSA-N
XLogP5.36
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.90
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[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]-5-fluoro-1H-imidazol-4-yl]-3-fluoropyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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]-5-fluoro-1H-imidazol-4-yl]-3-fluoropyridine-2-carboxylic acid?
The IUPAC name of 4-[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]-5-fluoro-1H-imidazol-4-yl]-3-fluoropyridine-2-carboxylic acid (CID 162684619) is 4-[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]-5-fluoro-1H-imidazol-4-yl]-3-fluoropyridine-2-carboxylic acid.
What is the SMILES notation for 4-[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]-5-fluoro-1H-imidazol-4-yl]-3-fluoropyridine-2-carboxylic acid?
The canonical SMILES for 4-[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]-5-fluoro-1H-imidazol-4-yl]-3-fluoropyridine-2-carboxylic acid is O=C(O)c1nccc(-c2nc([C@@H]3CC[C@@H]4CC(c5c(-n6cc(C(F)(F)F)nn6)ccc(Cl)c5F)=CC(=O)N43)[nH]c2F)c1F.
What is the InChIKey of 4-[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]-5-fluoro-1H-imidazol-4-yl]-3-fluoropyridine-2-carboxylic acid?
The InChIKey is WGCQTEXRPFWXEH-ABAIWWIYSA-N. The full InChI is InChI=1S/C26H16ClF6N7O3/c27-13-2-4-14(39-9-16(37-38-39)26(31,32)33)18(20(13)29)10-7-11-1-3-15(40(11)17(41)8-10)24-35-21(23(30)36-24)12-5-6-34-22(19(12)28)25(42)43/h2,4-6,8-9,11,15H,1,3,7H2,(H,35,36)(H,42,43)/t11-,15+/m1/s1.
What are the key properties of 4-[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]-5-fluoro-1H-imidazol-4-yl]-3-fluoropyridine-2-carboxylic acid?
4-[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]-5-fluoro-1H-imidazol-4-yl]-3-fluoropyridine-2-carboxylic acid has a molecular weight of 623.90 g/mol, XLogP of 5.36, 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-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-3-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 162684619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).