tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C29H34F3N9O4 — CID 162491576

IUPACtert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1nc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)ncc4C(F)(F)F)nn(C4CCCCO4)c3n2)no1
InChIInChI=1S/C29H34F3N9O4/c1-16-34-24(39-45-16)20-11-10-18-22(38-41(25(18)36-20)21-9-5-6-13-43-21)23-19(29(30,31)32)14-33-26(37-23)35-17-8-7-12-40(15-17)27(42)44-28(2,3)4/h10-11,14,17,21H,5-9,12-13,15H2,1-4H3,(H,33,35,37)/t17-,21?/m0/s1
InChIKeyYXTKJYDVXIOQCP-PBVYKCSPSA-N
MW629.64 g/mol
LogP5.78
Rot. Bonds5

About tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 162491576) has the molecular formula C29H34F3N9O4 and a molecular weight of 629.64 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID162491576
Molecular FormulaC29H34F3N9O4
Molecular Weight629.64 g/mol
Exact Mass629.27
IUPAC Nametert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1nc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)ncc4C(F)(F)F)nn(C4CCCCO4)c3n2)no1
InChIInChI=1S/C29H34F3N9O4/c1-16-34-24(39-45-16)20-11-10-18-22(38-41(25(18)36-20)21-9-5-6-13-43-21)23-19(29(30,31)32)14-33-26(37-23)35-17-8-7-12-40(15-17)27(42)44-28(2,3)4/h10-11,14,17,21H,5-9,12-13,15H2,1-4H3,(H,33,35,37)/t17-,21?/m0/s1
InChIKeyYXTKJYDVXIOQCP-PBVYKCSPSA-N
XLogP5.78
TPSA146.21 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500629.64
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 162491576) is tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1nc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)ncc4C(F)(F)F)nn(C4CCCCO4)c3n2)no1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is YXTKJYDVXIOQCP-PBVYKCSPSA-N. The full InChI is InChI=1S/C29H34F3N9O4/c1-16-34-24(39-45-16)20-11-10-18-22(38-41(25(18)36-20)21-9-5-6-13-43-21)23-19(29(30,31)32)14-33-26(37-23)35-17-8-7-12-40(15-17)27(42)44-28(2,3)4/h10-11,14,17,21H,5-9,12-13,15H2,1-4H3,(H,33,35,37)/t17-,21?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 629.64 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 162491576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).