4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C23H23F3N6O — CID 139339317

IUPAC4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C23H23F3N6O/c1-12-20(13(2)33-32-12)14-5-6-16-17(10-28-19(16)8-14)21-18(23(24,25)26)11-29-22(31-21)30-15-4-3-7-27-9-15/h5-6,8,10-11,15,27-28H,3-4,7,9H2,1-2H3,(H,29,30,31)/t15-/m0/s1
InChIKeyJEWRIBSMLSEECE-HNNXBMFYSA-N
MW456.47 g/mol
LogP5.08
Rot. Bonds4

About 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 139339317) has the molecular formula C23H23F3N6O and a molecular weight of 456.47 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID139339317
Molecular FormulaC23H23F3N6O
Molecular Weight456.47 g/mol
Exact Mass456.19
IUPAC Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C23H23F3N6O/c1-12-20(13(2)33-32-12)14-5-6-16-17(10-28-19(16)8-14)21-18(23(24,25)26)11-29-22(31-21)30-15-4-3-7-27-9-15/h5-6,8,10-11,15,27-28H,3-4,7,9H2,1-2H3,(H,29,30,31)/t15-/m0/s1
InChIKeyJEWRIBSMLSEECE-HNNXBMFYSA-N
XLogP5.08
TPSA91.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 139339317) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1.
What is the InChIKey of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is JEWRIBSMLSEECE-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23F3N6O/c1-12-20(13(2)33-32-12)14-5-6-16-17(10-28-19(16)8-14)21-18(23(24,25)26)11-29-22(31-21)30-15-4-3-7-27-9-15/h5-6,8,10-11,15,27-28H,3-4,7,9H2,1-2H3,(H,29,30,31)/t15-/m0/s1.
What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 456.47 g/mol, XLogP of 5.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 139339317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).