4-[[(2S)-2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]propyl]-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid

C40H47F3N4O5 — CID 70151875

IUPAC4-[[(2S)-2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]propyl]-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCN(C[C@@H](C)c1c(-c2cc(C)cc(C)c2)[nH]c2cnc(C(C)(C)C(=O)N3CC4CCC3CC4)cc12)c1ccc(C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H46N4O3.C2HF3O2/c1-7-41(29-14-10-27(11-15-29)36(43)44)21-25(4)34-31-19-33(38(5,6)37(45)42-22-26-8-12-30(42)13-9-26)39-20-32(31)40-35(34)28-17-23(2)16-24(3)18-28;3-2(4,5)1(6)7/h10-11,14-20,25-26,30,40H,7-9,12-13,21-22H2,1-6H3,(H,43,44);(H,6,7)/t25-,26?,30?;/m1./s1
InChIKeyLWZRHCLQPPGKCF-SDMYOIRNSA-N
MW720.83 g/mol
LogP8.49
Rot. Bonds9

About 4-[[(2S)-2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]propyl]-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid

4-[[(2S)-2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]propyl]-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70151875) has the molecular formula C40H47F3N4O5 and a molecular weight of 720.83 g/mol. Its IUPAC name is 4-[[(2S)-2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]propyl]-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]propyl]-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID70151875
Molecular FormulaC40H47F3N4O5
Molecular Weight720.83 g/mol
Exact Mass720.35
IUPAC Name4-[[(2S)-2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]propyl]-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCN(C[C@@H](C)c1c(-c2cc(C)cc(C)c2)[nH]c2cnc(C(C)(C)C(=O)N3CC4CCC3CC4)cc12)c1ccc(C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H46N4O3.C2HF3O2/c1-7-41(29-14-10-27(11-15-29)36(43)44)21-25(4)34-31-19-33(38(5,6)37(45)42-22-26-8-12-30(42)13-9-26)39-20-32(31)40-35(34)28-17-23(2)16-24(3)18-28;3-2(4,5)1(6)7/h10-11,14-20,25-26,30,40H,7-9,12-13,21-22H2,1-6H3,(H,43,44);(H,6,7)/t25-,26?,30?;/m1./s1
InChIKeyLWZRHCLQPPGKCF-SDMYOIRNSA-N
XLogP8.49
TPSA126.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.83
LogP ≤ 58.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[(2S)-2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]propyl]-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]propyl]-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[(2S)-2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]propyl]-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 70151875) is 4-[[(2S)-2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]propyl]-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[(2S)-2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]propyl]-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[(2S)-2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]propyl]-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid is CCN(C[C@@H](C)c1c(-c2cc(C)cc(C)c2)[nH]c2cnc(C(C)(C)C(=O)N3CC4CCC3CC4)cc12)c1ccc(C(=O)O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[(2S)-2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]propyl]-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LWZRHCLQPPGKCF-SDMYOIRNSA-N. The full InChI is InChI=1S/C38H46N4O3.C2HF3O2/c1-7-41(29-14-10-27(11-15-29)36(43)44)21-25(4)34-31-19-33(38(5,6)37(45)42-22-26-8-12-30(42)13-9-26)39-20-32(31)40-35(34)28-17-23(2)16-24(3)18-28;3-2(4,5)1(6)7/h10-11,14-20,25-26,30,40H,7-9,12-13,21-22H2,1-6H3,(H,43,44);(H,6,7)/t25-,26?,30?;/m1./s1.
What are the key properties of 4-[[(2S)-2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]propyl]-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid?
4-[[(2S)-2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]propyl]-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 720.83 g/mol, XLogP of 8.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[5-[1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]propyl]-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70151875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).