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

C26H17ClF5N7O3 — CID 162684663

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]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid
SMILESO=C(O)c1nccc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cc(C(F)(F)F)nn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c1F
InChIInChI=1S/C26H17ClF5N7O3/c27-14-2-4-16(38-10-18(36-37-38)26(30,31)32)20(22(14)29)11-7-12-1-3-17(39(12)19(40)8-11)24-34-9-15(35-24)13-5-6-33-23(21(13)28)25(41)42/h2,4-6,8-10,12,17H,1,3,7H2,(H,34,35)(H,41,42)/t12-,17+/m1/s1
InChIKeyVFSABNHMZHTMLQ-PXAZEXFGSA-N
MW605.91 g/mol
LogP5.22
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]-1H-imidazol-5-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]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid (PubChem CID 162684663) has the molecular formula C26H17ClF5N7O3 and a molecular weight of 605.91 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]-1H-imidazol-5-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]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid
PubChem CID162684663
Molecular FormulaC26H17ClF5N7O3
Molecular Weight605.91 g/mol
Exact Mass605.10
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]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid
SMILESO=C(O)c1nccc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cc(C(F)(F)F)nn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c1F
InChIInChI=1S/C26H17ClF5N7O3/c27-14-2-4-16(38-10-18(36-37-38)26(30,31)32)20(22(14)29)11-7-12-1-3-17(39(12)19(40)8-11)24-34-9-15(35-24)13-5-6-33-23(21(13)28)25(41)42/h2,4-6,8-10,12,17H,1,3,7H2,(H,34,35)(H,41,42)/t12-,17+/m1/s1
InChIKeyVFSABNHMZHTMLQ-PXAZEXFGSA-N
XLogP5.22
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.91
LogP ≤ 55.22
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]-1H-imidazol-5-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]-1H-imidazol-5-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]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid (CID 162684663) 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]-1H-imidazol-5-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]-1H-imidazol-5-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]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid is O=C(O)c1nccc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cc(C(F)(F)F)nn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)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]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid?
The InChIKey is VFSABNHMZHTMLQ-PXAZEXFGSA-N. The full InChI is InChI=1S/C26H17ClF5N7O3/c27-14-2-4-16(38-10-18(36-37-38)26(30,31)32)20(22(14)29)11-7-12-1-3-17(39(12)19(40)8-11)24-34-9-15(35-24)13-5-6-33-23(21(13)28)25(41)42/h2,4-6,8-10,12,17H,1,3,7H2,(H,34,35)(H,41,42)/t12-,17+/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]-1H-imidazol-5-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]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid has a molecular weight of 605.91 g/mol, XLogP of 5.22, 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]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 162684663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).