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

C21H20F3N7O2 — CID 139331041

IUPAC(3R,5S)-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol
SMILESCc1nocc1-c1ccc2c(-c3nc(N[C@@H]4CNC[C@H](O)C4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C21H20F3N7O2/c1-10-15(9-33-31-10)17-3-2-13-14(7-26-19(13)29-17)18-16(21(22,23)24)8-27-20(30-18)28-11-4-12(32)6-25-5-11/h2-3,7-9,11-12,25,32H,4-6H2,1H3,(H,26,29)(H,27,28,30)/t11-,12+/m0/s1
InChIKeyPISUNGMHNNJCCD-NWDGAFQWSA-N
MW459.43 g/mol
LogP3.14
Rot. Bonds4

About (3R,5S)-5-[[4-[6-(3-methyl-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-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol (PubChem CID 139331041) has the molecular formula C21H20F3N7O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is (3R,5S)-5-[[4-[6-(3-methyl-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-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol
PubChem CID139331041
Molecular FormulaC21H20F3N7O2
Molecular Weight459.43 g/mol
Exact Mass459.16
IUPAC Name(3R,5S)-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol
SMILESCc1nocc1-c1ccc2c(-c3nc(N[C@@H]4CNC[C@H](O)C4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C21H20F3N7O2/c1-10-15(9-33-31-10)17-3-2-13-14(7-26-19(13)29-17)18-16(21(22,23)24)8-27-20(30-18)28-11-4-12(32)6-25-5-11/h2-3,7-9,11-12,25,32H,4-6H2,1H3,(H,26,29)(H,27,28,30)/t11-,12+/m0/s1
InChIKeyPISUNGMHNNJCCD-NWDGAFQWSA-N
XLogP3.14
TPSA124.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3R,5S)-5-[[4-[6-(3-methyl-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-methyl-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-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol (CID 139331041) is (3R,5S)-5-[[4-[6-(3-methyl-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-methyl-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-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol is Cc1nocc1-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-methyl-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 PISUNGMHNNJCCD-NWDGAFQWSA-N. The full InChI is InChI=1S/C21H20F3N7O2/c1-10-15(9-33-31-10)17-3-2-13-14(7-26-19(13)29-17)18-16(21(22,23)24)8-27-20(30-18)28-11-4-12(32)6-25-5-11/h2-3,7-9,11-12,25,32H,4-6H2,1H3,(H,26,29)(H,27,28,30)/t11-,12+/m0/s1.
What are the key properties of (3R,5S)-5-[[4-[6-(3-methyl-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-methyl-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 459.43 g/mol, XLogP of 3.14, 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-methyl-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 139331041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).