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

C25H27F3N8O3 — CID 162491517

IUPACtert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-pyrrolo[2,3-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)c[nH]c3n2)no1
InChIInChI=1S/C25H27F3N8O3/c1-13-31-21(35-39-13)18-8-7-15-16(10-29-20(15)33-18)19-17(25(26,27)28)11-30-22(34-19)32-14-6-5-9-36(12-14)23(37)38-24(2,3)4/h7-8,10-11,14H,5-6,9,12H2,1-4H3,(H,29,33)(H,30,32,34)/t14-/m0/s1
InChIKeyTWOSQFPZVWVWHO-AWEZNQCLSA-N
MW544.54 g/mol
LogP5.21
Rot. Bonds4

About tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-pyrrolo[2,3-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)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 162491517) has the molecular formula C25H27F3N8O3 and a molecular weight of 544.54 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-pyrrolo[2,3-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)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID162491517
Molecular FormulaC25H27F3N8O3
Molecular Weight544.54 g/mol
Exact Mass544.22
IUPAC Nametert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-pyrrolo[2,3-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)c[nH]c3n2)no1
InChIInChI=1S/C25H27F3N8O3/c1-13-31-21(35-39-13)18-8-7-15-16(10-29-20(15)33-18)19-17(25(26,27)28)11-30-22(34-19)32-14-6-5-9-36(12-14)23(37)38-24(2,3)4/h7-8,10-11,14H,5-6,9,12H2,1-4H3,(H,29,33)(H,30,32,34)/t14-/m0/s1
InChIKeyTWOSQFPZVWVWHO-AWEZNQCLSA-N
XLogP5.21
TPSA134.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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)-1H-pyrrolo[2,3-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)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 162491517) is tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-pyrrolo[2,3-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)-1H-pyrrolo[2,3-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)-1H-pyrrolo[2,3-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)c[nH]c3n2)no1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is TWOSQFPZVWVWHO-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H27F3N8O3/c1-13-31-21(35-39-13)18-8-7-15-16(10-29-20(15)33-18)19-17(25(26,27)28)11-30-22(34-19)32-14-6-5-9-36(12-14)23(37)38-24(2,3)4/h7-8,10-11,14H,5-6,9,12H2,1-4H3,(H,29,33)(H,30,32,34)/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-pyrrolo[2,3-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)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 544.54 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 9 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)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 162491517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).