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

C24H25F3N6O2 — CID 139339783

IUPAC4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCO[C@H]1CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(-c5c(C)noc5C)ccc34)n2)C1
InChIInChI=1S/C24H25F3N6O2/c1-12-21(13(2)35-33-12)14-4-5-17-18(10-29-20(17)6-14)22-19(24(25,26)27)11-30-23(32-22)31-15-7-16(34-3)9-28-8-15/h4-6,10-11,15-16,28-29H,7-9H2,1-3H3,(H,30,31,32)/t15-,16+/m0/s1
InChIKeyDMSXXLVCKDCJQO-JKSUJKDBSA-N
MW486.50 g/mol
LogP4.70
Rot. Bonds5

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

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 139339783) has the molecular formula C24H25F3N6O2 and a molecular weight of 486.50 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S,5R)-5-methoxypiperidin-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,5R)-5-methoxypiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID139339783
Molecular FormulaC24H25F3N6O2
Molecular Weight486.50 g/mol
Exact Mass486.20
IUPAC Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCO[C@H]1CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(-c5c(C)noc5C)ccc34)n2)C1
InChIInChI=1S/C24H25F3N6O2/c1-12-21(13(2)35-33-12)14-4-5-17-18(10-29-20(17)6-14)22-19(24(25,26)27)11-30-23(32-22)31-15-7-16(34-3)9-28-8-15/h4-6,10-11,15-16,28-29H,7-9H2,1-3H3,(H,30,31,32)/t15-,16+/m0/s1
InChIKeyDMSXXLVCKDCJQO-JKSUJKDBSA-N
XLogP4.70
TPSA100.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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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,5R)-5-methoxypiperidin-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,5R)-5-methoxypiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 139339783) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S,5R)-5-methoxypiperidin-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,5R)-5-methoxypiperidin-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,5R)-5-methoxypiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is CO[C@H]1CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(-c5c(C)noc5C)ccc34)n2)C1.
What is the InChIKey of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is DMSXXLVCKDCJQO-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H25F3N6O2/c1-12-21(13(2)35-33-12)14-4-5-17-18(10-29-20(17)6-14)22-19(24(25,26)27)11-30-23(32-22)31-15-7-16(34-3)9-28-8-15/h4-6,10-11,15-16,28-29H,7-9H2,1-3H3,(H,30,31,32)/t15-,16+/m0/s1.
What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 486.50 g/mol, XLogP of 4.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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,5R)-5-methoxypiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 139339783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).