4-[2-methyl-3-(1,3-thiazole-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxylic acid;2,2,2-trifluoroacetic acid

C27H19F3N4O5S — CID 158617233

IUPAC4-[2-methyl-3-(1,3-thiazole-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1c(NC(=O)c2nccs2)cccc1-c1ccc(C(=O)O)c2[nH]c(-c3cccnc3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H18N4O3S.C2HF3O2/c1-14-16(5-2-6-20(14)29-23(30)24-27-10-11-33-24)17-7-8-18(25(31)32)22-19(17)12-21(28-22)15-4-3-9-26-13-15;3-2(4,5)1(6)7/h2-13,28H,1H3,(H,29,30)(H,31,32);(H,6,7)
InChIKeyDRILNSMRMLFKLG-UHFFFAOYSA-N
MW568.53 g/mol
LogP6.25
Rot. Bonds5

About 4-[2-methyl-3-(1,3-thiazole-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxylic acid;2,2,2-trifluoroacetic acid

4-[2-methyl-3-(1,3-thiazole-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 158617233) has the molecular formula C27H19F3N4O5S and a molecular weight of 568.53 g/mol. Its IUPAC name is 4-[2-methyl-3-(1,3-thiazole-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-methyl-3-(1,3-thiazole-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID158617233
Molecular FormulaC27H19F3N4O5S
Molecular Weight568.53 g/mol
Exact Mass568.10
IUPAC Name4-[2-methyl-3-(1,3-thiazole-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1c(NC(=O)c2nccs2)cccc1-c1ccc(C(=O)O)c2[nH]c(-c3cccnc3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H18N4O3S.C2HF3O2/c1-14-16(5-2-6-20(14)29-23(30)24-27-10-11-33-24)17-7-8-18(25(31)32)22-19(17)12-21(28-22)15-4-3-9-26-13-15;3-2(4,5)1(6)7/h2-13,28H,1H3,(H,29,30)(H,31,32);(H,6,7)
InChIKeyDRILNSMRMLFKLG-UHFFFAOYSA-N
XLogP6.25
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.53
LogP ≤ 56.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

US9567339, Example A.7.8
CID 86762853
US9567339, Example A.3.4
CID 86763067
US9567339, Example A.4.17
CID 86763098
US9567339, Example D.8.5
CID 117772749
US9567339, Example D.1.11
CID 117773341
US9567339, Example D.1.4
CID 117773413
US9567339, Example E.4.3
CID 117774098
US9567339, Example D.1.3
CID 117774245
US9567339, Example D.7.32
CID 117774295
US9567339, Example A.2.1
CID 117774344
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 146350108
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[6-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 146350250

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-3-(1,3-thiazole-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-methyl-3-(1,3-thiazole-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxylic acid;2,2,2-trifluoroacetic acid (CID 158617233) is 4-[2-methyl-3-(1,3-thiazole-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-methyl-3-(1,3-thiazole-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-methyl-3-(1,3-thiazole-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1c(NC(=O)c2nccs2)cccc1-c1ccc(C(=O)O)c2[nH]c(-c3cccnc3)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-methyl-3-(1,3-thiazole-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DRILNSMRMLFKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O3S.C2HF3O2/c1-14-16(5-2-6-20(14)29-23(30)24-27-10-11-33-24)17-7-8-18(25(31)32)22-19(17)12-21(28-22)15-4-3-9-26-13-15;3-2(4,5)1(6)7/h2-13,28H,1H3,(H,29,30)(H,31,32);(H,6,7).
What are the key properties of 4-[2-methyl-3-(1,3-thiazole-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxylic acid;2,2,2-trifluoroacetic acid?
4-[2-methyl-3-(1,3-thiazole-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 568.53 g/mol, XLogP of 6.25, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-3-(1,3-thiazole-2-carbonylamino)phenyl]-2-pyridin-3-yl-1H-indole-7-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158617233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).