benzyl (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-carboxylate

C35H37F3N8O4 — CID 158936098

IUPACbenzyl (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-carboxylate
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CC[C@@H](C)N(C(=O)OCc5ccccc5)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1
InChIInChI=1S/C35H37F3N8O4/c1-20-12-13-24(18-45(20)34(47)49-19-23-9-5-4-6-10-23)40-33-39-17-26(35(36,37)38)31(42-33)30-25-14-15-27(29-21(2)44-50-22(29)3)41-32(25)46(43-30)28-11-7-8-16-48-28/h4-6,9-10,14-15,17,20,24,28H,7-8,11-13,16,18-19H2,1-3H3,(H,39,40,42)/t20-,24-,28?/m1/s1
InChIKeyJJQXKGQARMFUKE-NYKNRPNFSA-N
MW690.73 g/mol
LogP7.48
Rot. Bonds7

About benzyl (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-carboxylate

benzyl (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-carboxylate (PubChem CID 158936098) has the molecular formula C35H37F3N8O4 and a molecular weight of 690.73 g/mol. Its IUPAC name is benzyl (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-carboxylate.

Molecular Properties

Compound Namebenzyl (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-carboxylate
PubChem CID158936098
Molecular FormulaC35H37F3N8O4
Molecular Weight690.73 g/mol
Exact Mass690.29
IUPAC Namebenzyl (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-carboxylate
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CC[C@@H](C)N(C(=O)OCc5ccccc5)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1
InChIInChI=1S/C35H37F3N8O4/c1-20-12-13-24(18-45(20)34(47)49-19-23-9-5-4-6-10-23)40-33-39-17-26(35(36,37)38)31(42-33)30-25-14-15-27(29-21(2)44-50-22(29)3)41-32(25)46(43-30)28-11-7-8-16-48-28/h4-6,9-10,14-15,17,20,24,28H,7-8,11-13,16,18-19H2,1-3H3,(H,39,40,42)/t20-,24-,28?/m1/s1
InChIKeyJJQXKGQARMFUKE-NYKNRPNFSA-N
XLogP7.48
TPSA133.32 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.73
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze benzyl (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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (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-carboxylate?
The IUPAC name of benzyl (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-carboxylate (CID 158936098) is benzyl (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-carboxylate.
What is the SMILES notation for benzyl (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-carboxylate?
The canonical SMILES for benzyl (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-carboxylate is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CC[C@@H](C)N(C(=O)OCc5ccccc5)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1.
What is the InChIKey of benzyl (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-carboxylate?
The InChIKey is JJQXKGQARMFUKE-NYKNRPNFSA-N. The full InChI is InChI=1S/C35H37F3N8O4/c1-20-12-13-24(18-45(20)34(47)49-19-23-9-5-4-6-10-23)40-33-39-17-26(35(36,37)38)31(42-33)30-25-14-15-27(29-21(2)44-50-22(29)3)41-32(25)46(43-30)28-11-7-8-16-48-28/h4-6,9-10,14-15,17,20,24,28H,7-8,11-13,16,18-19H2,1-3H3,(H,39,40,42)/t20-,24-,28?/m1/s1.
What are the key properties of benzyl (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-carboxylate?
benzyl (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-carboxylate has a molecular weight of 690.73 g/mol, XLogP of 7.48, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (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-carboxylate is sourced from PubChem (CID 158936098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).