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

C33H35F3N8O3 — CID 139331014

IUPAC(3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(Cc5ccccc5)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1
InChIInChI=1S/C33H35F3N8O3/c1-19-28(20(2)47-42-19)26-12-11-24-29(41-44(31(24)39-26)27-10-6-7-13-46-27)30-25(33(34,35)36)15-37-32(40-30)38-22-14-23(45)18-43(17-22)16-21-8-4-3-5-9-21/h3-5,8-9,11-12,15,22-23,27,45H,6-7,10,13-14,16-18H2,1-2H3,(H,37,38,40)/t22-,23+,27?/m0/s1
InChIKeyHZHUUAVYJHIBEE-FOCHENRBSA-N
MW648.69 g/mol
LogP5.93
Rot. Bonds7

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

(3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol (PubChem CID 139331014) has the molecular formula C33H35F3N8O3 and a molecular weight of 648.69 g/mol. Its IUPAC name is (3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol
PubChem CID139331014
Molecular FormulaC33H35F3N8O3
Molecular Weight648.69 g/mol
Exact Mass648.28
IUPAC Name(3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(Cc5ccccc5)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1
InChIInChI=1S/C33H35F3N8O3/c1-19-28(20(2)47-42-19)26-12-11-24-29(41-44(31(24)39-26)27-10-6-7-13-46-27)30-25(33(34,35)36)15-37-32(40-30)38-22-14-23(45)18-43(17-22)16-21-8-4-3-5-9-21/h3-5,8-9,11-12,15,22-23,27,45H,6-7,10,13-14,16-18H2,1-2H3,(H,37,38,40)/t22-,23+,27?/m0/s1
InChIKeyHZHUUAVYJHIBEE-FOCHENRBSA-N
XLogP5.93
TPSA127.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.69
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-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)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol?
The IUPAC name of (3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol (CID 139331014) is (3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol.
What is the SMILES notation for (3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol?
The canonical SMILES for (3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(Cc5ccccc5)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1.
What is the InChIKey of (3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol?
The InChIKey is HZHUUAVYJHIBEE-FOCHENRBSA-N. The full InChI is InChI=1S/C33H35F3N8O3/c1-19-28(20(2)47-42-19)26-12-11-24-29(41-44(31(24)39-26)27-10-6-7-13-46-27)30-25(33(34,35)36)15-37-32(40-30)38-22-14-23(45)18-43(17-22)16-21-8-4-3-5-9-21/h3-5,8-9,11-12,15,22-23,27,45H,6-7,10,13-14,16-18H2,1-2H3,(H,37,38,40)/t22-,23+,27?/m0/s1.
What are the key properties of (3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol?
(3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol has a molecular weight of 648.69 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol is sourced from PubChem (CID 139331014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).