benzyl (2S,5S)-2-methyl-5-[[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

C33H34F3N9O4 — CID 162491489

IUPACbenzyl (2S,5S)-2-methyl-5-[[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]5CC[C@H](C)N(C(=O)OCc6ccccc6)C5)ncc4C(F)(F)F)nn(C4CCCCO4)c3n2)no1
InChIInChI=1S/C33H34F3N9O4/c1-19-11-12-22(17-44(19)32(46)48-18-21-8-4-3-5-9-21)39-31-37-16-24(33(34,35)36)28(41-31)27-23-13-14-25(29-38-20(2)49-43-29)40-30(23)45(42-27)26-10-6-7-15-47-26/h3-5,8-9,13-14,16,19,22,26H,6-7,10-12,15,17-18H2,1-2H3,(H,37,39,41)/t19-,22-,26?/m0/s1
InChIKeyDYHSDWFNFINKDQ-KPVDCQDMSA-N
MW677.69 g/mol
LogP6.57
Rot. Bonds7

About benzyl (2S,5S)-2-methyl-5-[[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

benzyl (2S,5S)-2-methyl-5-[[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 162491489) has the molecular formula C33H34F3N9O4 and a molecular weight of 677.69 g/mol. Its IUPAC name is benzyl (2S,5S)-2-methyl-5-[[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 Namebenzyl (2S,5S)-2-methyl-5-[[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 CID162491489
Molecular FormulaC33H34F3N9O4
Molecular Weight677.69 g/mol
Exact Mass677.27
IUPAC Namebenzyl (2S,5S)-2-methyl-5-[[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]5CC[C@H](C)N(C(=O)OCc6ccccc6)C5)ncc4C(F)(F)F)nn(C4CCCCO4)c3n2)no1
InChIInChI=1S/C33H34F3N9O4/c1-19-11-12-22(17-44(19)32(46)48-18-21-8-4-3-5-9-21)39-31-37-16-24(33(34,35)36)28(41-31)27-23-13-14-25(29-38-20(2)49-43-29)40-30(23)45(42-27)26-10-6-7-15-47-26/h3-5,8-9,13-14,16,19,22,26H,6-7,10-12,15,17-18H2,1-2H3,(H,37,39,41)/t19-,22-,26?/m0/s1
InChIKeyDYHSDWFNFINKDQ-KPVDCQDMSA-N
XLogP6.57
TPSA146.21 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.69
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze benzyl (2S,5S)-2-methyl-5-[[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 benzyl (2S,5S)-2-methyl-5-[[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 benzyl (2S,5S)-2-methyl-5-[[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 162491489) is benzyl (2S,5S)-2-methyl-5-[[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 benzyl (2S,5S)-2-methyl-5-[[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 benzyl (2S,5S)-2-methyl-5-[[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]5CC[C@H](C)N(C(=O)OCc6ccccc6)C5)ncc4C(F)(F)F)nn(C4CCCCO4)c3n2)no1.
What is the InChIKey of benzyl (2S,5S)-2-methyl-5-[[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 DYHSDWFNFINKDQ-KPVDCQDMSA-N. The full InChI is InChI=1S/C33H34F3N9O4/c1-19-11-12-22(17-44(19)32(46)48-18-21-8-4-3-5-9-21)39-31-37-16-24(33(34,35)36)28(41-31)27-23-13-14-25(29-38-20(2)49-43-29)40-30(23)45(42-27)26-10-6-7-15-47-26/h3-5,8-9,13-14,16,19,22,26H,6-7,10-12,15,17-18H2,1-2H3,(H,37,39,41)/t19-,22-,26?/m0/s1.
What are the key properties of benzyl (2S,5S)-2-methyl-5-[[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?
benzyl (2S,5S)-2-methyl-5-[[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 677.69 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5S)-2-methyl-5-[[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 162491489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).