6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C27H19ClF3N7O5 — CID 161165746

IUPAC6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cccc(C2=CN=C([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)C2)n1
InChIInChI=1S/C25H18ClN7O3.C2HF3O2/c26-16-4-6-22(32-13-28-30-31-32)18(11-16)14-8-17-5-7-23(33(17)24(34)10-14)21-9-15(12-27-21)19-2-1-3-20(29-19)25(35)36;3-2(4,5)1(6)7/h1-4,6,8,10-13,23H,5,7,9H2,(H,35,36);(H,6,7)/t23-;/m0./s1
InChIKeySQWGJUHFFURUCX-BQAIUKQQSA-N
MW613.94 g/mol
LogP4.24
Rot. Bonds5

About 6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid

6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 161165746) has the molecular formula C27H19ClF3N7O5 and a molecular weight of 613.94 g/mol. Its IUPAC name is 6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID161165746
Molecular FormulaC27H19ClF3N7O5
Molecular Weight613.94 g/mol
Exact Mass613.11
IUPAC Name6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cccc(C2=CN=C([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)C2)n1
InChIInChI=1S/C25H18ClN7O3.C2HF3O2/c26-16-4-6-22(32-13-28-30-31-32)18(11-16)14-8-17-5-7-23(33(17)24(34)10-14)21-9-15(12-27-21)19-2-1-3-20(29-19)25(35)36;3-2(4,5)1(6)7/h1-4,6,8,10-13,23H,5,7,9H2,(H,35,36);(H,6,7)/t23-;/m0./s1
InChIKeySQWGJUHFFURUCX-BQAIUKQQSA-N
XLogP4.24
TPSA165.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.94
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[3-[5-chloro-2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]phenyl]acetic acid
CID 159684059
4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-3H-pyrrol-4-yl]thiophene-2-carboxylic acid;hydrochloride
CID 160778265
(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-(5-phenyl-1H-imidazol-2-yl)-2,3-dihydro-1H-indolizin-5-one
CID 118106087
3-(2-chloroacetyl)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one
CID 118106297
[4-[5-chloro-2-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]phenyl]-propan-2-ylcarbamic acid
CID 118105975
[4-[5-chloro-2-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-3-fluorophenyl]-methylcarbamic acid
CID 118106125
(2,2,2-trifluoroacetyl) 2-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-5-carboxylate
CID 118105910
[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-methyl-1H-imidazol-4-yl]phenyl]-methylcarbamic acid
CID 118106707
tert-butyl-[6-[2-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]carbamic acid
CID 118106270
(3S)-3-[5-(4-acetylphenyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one
CID 118106755
5-[5-chloro-2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-N,N-dimethylthiophene-2-carboxamide
CID 118106170
[2-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid
CID 118105912

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 161165746) is 6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1cccc(C2=CN=C([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)C2)n1.
What is the InChIKey of 6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SQWGJUHFFURUCX-BQAIUKQQSA-N. The full InChI is InChI=1S/C25H18ClN7O3.C2HF3O2/c26-16-4-6-22(32-13-28-30-31-32)18(11-16)14-8-17-5-7-23(33(17)24(34)10-14)21-9-15(12-27-21)19-2-1-3-20(29-19)25(35)36;3-2(4,5)1(6)7/h1-4,6,8,10-13,23H,5,7,9H2,(H,35,36);(H,6,7)/t23-;/m0./s1.
What are the key properties of 6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 613.94 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161165746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).