4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C23H24F3N7O — CID 139331136

IUPAC4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CC[C@H](C)NC4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C23H24F3N7O/c1-11-4-5-14(8-27-11)30-22-29-10-17(23(24,25)26)20(32-22)16-9-28-21-15(16)6-7-18(31-21)19-12(2)33-34-13(19)3/h6-7,9-11,14,27H,4-5,8H2,1-3H3,(H,28,31)(H,29,30,32)/t11-,14-/m0/s1
InChIKeyPCDQMVLGEFTVEE-FZMZJTMJSA-N
MW471.49 g/mol
LogP4.86
Rot. Bonds4

About 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 139331136) has the molecular formula C23H24F3N7O and a molecular weight of 471.49 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID139331136
Molecular FormulaC23H24F3N7O
Molecular Weight471.49 g/mol
Exact Mass471.20
IUPAC Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CC[C@H](C)NC4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C23H24F3N7O/c1-11-4-5-14(8-27-11)30-22-29-10-17(23(24,25)26)20(32-22)16-9-28-21-15(16)6-7-18(31-21)19-12(2)33-34-13(19)3/h6-7,9-11,14,27H,4-5,8H2,1-3H3,(H,28,31)(H,29,30,32)/t11-,14-/m0/s1
InChIKeyPCDQMVLGEFTVEE-FZMZJTMJSA-N
XLogP4.86
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-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-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 139331136) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CC[C@H](C)NC4)ncc3C(F)(F)F)c[nH]c2n1.
What is the InChIKey of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is PCDQMVLGEFTVEE-FZMZJTMJSA-N. The full InChI is InChI=1S/C23H24F3N7O/c1-11-4-5-14(8-27-11)30-22-29-10-17(23(24,25)26)20(32-22)16-9-28-21-15(16)6-7-18(31-21)19-12(2)33-34-13(19)3/h6-7,9-11,14,27H,4-5,8H2,1-3H3,(H,28,31)(H,29,30,32)/t11-,14-/m0/s1.
What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 471.49 g/mol, XLogP of 4.86, 4 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-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 139331136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).