(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;tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate

C64H72F6N16O8 — CID 163494876

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;tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1.Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(Cc5ccccc5)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1
InChIInChI=1S/C33H35F3N8O3.C31H37F3N8O5/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;1-16-24(17(2)47-40-16)22-10-9-20-25(39-42(27(20)37-22)23-8-6-7-11-45-23)26-21(31(32,33)34)13-35-28(38-26)36-18-12-19(43)15-41(14-18)29(44)46-30(3,4)5/h3-5,8-9,11-12,15,22-23,27,45H,6-7,10,13-14,16-18H2,1-2H3,(H,37,38,40);9-10,13,18-19,23,43H,6-8,11-12,14-15H2,1-5H3,(H,35,36,38)/t22-,23+,27?;18-,19+,23?/m00/s1
InChIKeyCPVHWYQUTYWTQB-XWVGJWSQSA-N
MW1307.37 g/mol
LogP11.59
Rot. Bonds12

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;tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate

(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;tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate (PubChem CID 163494876) has the molecular formula C64H72F6N16O8 and a molecular weight of 1307.37 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;tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate.

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;tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate
PubChem CID163494876
Molecular FormulaC64H72F6N16O8
Molecular Weight1307.37 g/mol
Exact Mass1306.56
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;tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1.Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(Cc5ccccc5)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1
InChIInChI=1S/C33H35F3N8O3.C31H37F3N8O5/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;1-16-24(17(2)47-40-16)22-10-9-20-25(39-42(27(20)37-22)23-8-6-7-11-45-23)26-21(31(32,33)34)13-35-28(38-26)36-18-12-19(43)15-41(14-18)29(44)46-30(3,4)5/h3-5,8-9,11-12,15,22-23,27,45H,6-7,10,13-14,16-18H2,1-2H3,(H,37,38,40);9-10,13,18-19,23,43H,6-8,11-12,14-15H2,1-5H3,(H,35,36,38)/t22-,23+,27?;18-,19+,23?/m00/s1
InChIKeyCPVHWYQUTYWTQB-XWVGJWSQSA-N
XLogP11.59
TPSA280.80 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001307.37
LogP ≤ 511.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

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;tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(1S)-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-[5-[8-fluoro-3-[(1R)-1-(5-oxo-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazol-3-yl]propyl]-3-(1-methylpyrazol-4-yl)-1,6-naphthyridin-5-one
CID 129157606
tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 139330729
benzyl (2S,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate
CID 139330754
(2S,5S)-2-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]-2-methylpiperidine-1-carboxylic acid
CID 139330757
(3S)-3-[[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]piperidine-1-carboxylic acid
CID 139330759
(3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylic acid
CID 139330815
(2R,5R)-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]-2-methylpiperidine-1-carboxylic acid
CID 139330983
(3R,5S)-1-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol
CID 139331014
(2R,5R)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid
CID 139331241
tert-butyl N-[(1S,2S)-2-[[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]cyclopentyl]carbamate
CID 139331283
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 139339523
N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-(3-methyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 139339548

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;tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate?
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;tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate (CID 163494876) 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;tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate.
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;tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate?
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;tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1.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;tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate?
The InChIKey is CPVHWYQUTYWTQB-XWVGJWSQSA-N. The full InChI is InChI=1S/C33H35F3N8O3.C31H37F3N8O5/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;1-16-24(17(2)47-40-16)22-10-9-20-25(39-42(27(20)37-22)23-8-6-7-11-45-23)26-21(31(32,33)34)13-35-28(38-26)36-18-12-19(43)15-41(14-18)29(44)46-30(3,4)5/h3-5,8-9,11-12,15,22-23,27,45H,6-7,10,13-14,16-18H2,1-2H3,(H,37,38,40);9-10,13,18-19,23,43H,6-8,11-12,14-15H2,1-5H3,(H,35,36,38)/t22-,23+,27?;18-,19+,23?/m00/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;tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate?
(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;tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate has a molecular weight of 1307.37 g/mol, XLogP of 11.59, 12 rotatable bonds, 4 hydrogen bond donors, and 23 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;tert-butyl (3S,5R)-3-[[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]-5-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 163494876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).