(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol

C22H22F3N7O2 — CID 139330921

IUPAC(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CNC[C@H](O)C4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C22H22F3N7O2/c1-10-18(11(2)34-32-10)17-4-3-14-15(8-27-20(14)30-17)19-16(22(23,24)25)9-28-21(31-19)29-12-5-13(33)7-26-6-12/h3-4,8-9,12-13,26,33H,5-7H2,1-2H3,(H,27,30)(H,28,29,31)/t12-,13+/m0/s1
InChIKeyJMKUVYKAKWHICL-QWHCGFSZSA-N
MW473.46 g/mol
LogP3.45
Rot. Bonds4

About (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol

(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol (PubChem CID 139330921) has the molecular formula C22H22F3N7O2 and a molecular weight of 473.46 g/mol. Its IUPAC name is (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol
PubChem CID139330921
Molecular FormulaC22H22F3N7O2
Molecular Weight473.46 g/mol
Exact Mass473.18
IUPAC Name(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CNC[C@H](O)C4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C22H22F3N7O2/c1-10-18(11(2)34-32-10)17-4-3-14-15(8-27-20(14)30-17)19-16(22(23,24)25)9-28-21(31-19)29-12-5-13(33)7-26-6-12/h3-4,8-9,12-13,26,33H,5-7H2,1-2H3,(H,27,30)(H,28,29,31)/t12-,13+/m0/s1
InChIKeyJMKUVYKAKWHICL-QWHCGFSZSA-N
XLogP3.45
TPSA124.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol?
The IUPAC name of (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol (CID 139330921) is (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol.
What is the SMILES notation for (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol?
The canonical SMILES for (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CNC[C@H](O)C4)ncc3C(F)(F)F)c[nH]c2n1.
What is the InChIKey of (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol?
The InChIKey is JMKUVYKAKWHICL-QWHCGFSZSA-N. The full InChI is InChI=1S/C22H22F3N7O2/c1-10-18(11(2)34-32-10)17-4-3-14-15(8-27-20(14)30-17)19-16(22(23,24)25)9-28-21(31-19)29-12-5-13(33)7-26-6-12/h3-4,8-9,12-13,26,33H,5-7H2,1-2H3,(H,27,30)(H,28,29,31)/t12-,13+/m0/s1.
What are the key properties of (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol?
(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol has a molecular weight of 473.46 g/mol, XLogP of 3.45, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol is sourced from PubChem (CID 139330921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).