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

C30H29F3N6O4S — CID 139331493

IUPAC4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)indol-3-yl]-N-(4-methoxypiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCOC1CCNCC1Nc1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3cc(-c4c(C)noc4C)ccc23)n1
InChIInChI=1S/C30H29F3N6O4S/c1-17-27(18(2)43-38-17)19-9-10-21-22(16-39(25(21)13-19)44(40,41)20-7-5-4-6-8-20)28-23(30(31,32)33)14-35-29(37-28)36-24-15-34-12-11-26(24)42-3/h4-10,13-14,16,24,26,34H,11-12,15H2,1-3H3,(H,35,36,37)
InChIKeyVRSCYCRQVBTQBG-UHFFFAOYSA-N
MW626.66 g/mol
LogP5.41
Rot. Bonds7

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

4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)indol-3-yl]-N-(4-methoxypiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 139331493) has the molecular formula C30H29F3N6O4S and a molecular weight of 626.66 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)indol-3-yl]-N-(4-methoxypiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)indol-3-yl]-N-(4-methoxypiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID139331493
Molecular FormulaC30H29F3N6O4S
Molecular Weight626.66 g/mol
Exact Mass626.19
IUPAC Name4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)indol-3-yl]-N-(4-methoxypiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCOC1CCNCC1Nc1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3cc(-c4c(C)noc4C)ccc23)n1
InChIInChI=1S/C30H29F3N6O4S/c1-17-27(18(2)43-38-17)19-9-10-21-22(16-39(25(21)13-19)44(40,41)20-7-5-4-6-8-20)28-23(30(31,32)33)14-35-29(37-28)36-24-15-34-12-11-26(24)42-3/h4-10,13-14,16,24,26,34H,11-12,15H2,1-3H3,(H,35,36,37)
InChIKeyVRSCYCRQVBTQBG-UHFFFAOYSA-N
XLogP5.41
TPSA124.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.66
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)indol-3-yl]-N-(4-methoxypiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)indol-3-yl]-N-(4-methoxypiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 139331493) is 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)indol-3-yl]-N-(4-methoxypiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)indol-3-yl]-N-(4-methoxypiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)indol-3-yl]-N-(4-methoxypiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine is COC1CCNCC1Nc1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3cc(-c4c(C)noc4C)ccc23)n1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)indol-3-yl]-N-(4-methoxypiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is VRSCYCRQVBTQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O4S/c1-17-27(18(2)43-38-17)19-9-10-21-22(16-39(25(21)13-19)44(40,41)20-7-5-4-6-8-20)28-23(30(31,32)33)14-35-29(37-28)36-24-15-34-12-11-26(24)42-3/h4-10,13-14,16,24,26,34H,11-12,15H2,1-3H3,(H,35,36,37).
What are the key properties of 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)indol-3-yl]-N-(4-methoxypiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)indol-3-yl]-N-(4-methoxypiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 626.66 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)indol-3-yl]-N-(4-methoxypiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 139331493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).