3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C24H22F4N6O3 — CID 139331453

IUPAC3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCc1noc(C)c1-c1cc2[nH]cc(-c3nc(NC4CCCN(C(=O)O)C4)ncc3C(F)(F)F)c2cc1F
InChIInChI=1S/C24H22F4N6O3/c1-11-20(12(2)37-33-11)15-7-19-14(6-18(15)25)16(8-29-19)21-17(24(26,27)28)9-30-22(32-21)31-13-4-3-5-34(10-13)23(35)36/h6-9,13,29H,3-5,10H2,1-2H3,(H,35,36)(H,30,31,32)
InChIKeyMUSIPZLOBZKRLU-UHFFFAOYSA-N
MW518.47 g/mol
LogP5.61
Rot. Bonds4

About 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 139331453) has the molecular formula C24H22F4N6O3 and a molecular weight of 518.47 g/mol. Its IUPAC name is 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID139331453
Molecular FormulaC24H22F4N6O3
Molecular Weight518.47 g/mol
Exact Mass518.17
IUPAC Name3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCc1noc(C)c1-c1cc2[nH]cc(-c3nc(NC4CCCN(C(=O)O)C4)ncc3C(F)(F)F)c2cc1F
InChIInChI=1S/C24H22F4N6O3/c1-11-20(12(2)37-33-11)15-7-19-14(6-18(15)25)16(8-29-19)21-17(24(26,27)28)9-30-22(32-21)31-13-4-3-5-34(10-13)23(35)36/h6-9,13,29H,3-5,10H2,1-2H3,(H,35,36)(H,30,31,32)
InChIKeyMUSIPZLOBZKRLU-UHFFFAOYSA-N
XLogP5.61
TPSA120.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.47
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid with MolForge

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Related Compounds

CID 139339317
CID 139339317
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride
CID 166632650
[(3R)-3-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 162645914
N-(3,4-Difluorobenzyl)-6-(3,5-dimethylisoxazol-4-yl)-2-isopropyl-1-(pyridin-2-ylmethyl)-1H-indole-3-carboxamide
CID 59762407
US10894784, Example 92.02
CID 129246026
6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-2-phenyl-N-pyrimidin-4-ylpyrrolo[3,2-c]pyridin-4-amine
CID 134806457
5-[6-(3,5-Dimethylisoxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine
CID 118059649
US10894784, Example 92.01
CID 129245615
US11279703, Table 3.7
CID 134578818
[4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-1H-indol-6-yl]methanol
CID 139406187
US11447505, Example E167
CID 165156478
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(6-methyl-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 165437043

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 139331453) is 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is Cc1noc(C)c1-c1cc2[nH]cc(-c3nc(NC4CCCN(C(=O)O)C4)ncc3C(F)(F)F)c2cc1F.
What is the InChIKey of 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is MUSIPZLOBZKRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N6O3/c1-11-20(12(2)37-33-11)15-7-19-14(6-18(15)25)16(8-29-19)21-17(24(26,27)28)9-30-22(32-21)31-13-4-3-5-34(10-13)23(35)36/h6-9,13,29H,3-5,10H2,1-2H3,(H,35,36)(H,30,31,32).
What are the key properties of 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 518.47 g/mol, XLogP of 5.61, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 139331453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).