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

C29H27F3N8O3 — CID 162491518

IUPACbenzyl (2S,5S)-2-methyl-5-[[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]5CC[C@H](C)N(C(=O)OCc6ccccc6)C5)ncc4C(F)(F)F)c[nH]c3n2)no1
InChIInChI=1S/C29H27F3N8O3/c1-16-8-9-19(14-40(16)28(41)42-15-18-6-4-3-5-7-18)36-27-34-13-22(29(30,31)32)24(38-27)21-12-33-25-20(21)10-11-23(37-25)26-35-17(2)43-39-26/h3-7,10-13,16,19H,8-9,14-15H2,1-2H3,(H,33,37)(H,34,36,38)/t16-,19-/m0/s1
InChIKeyADHBTGDLPFKBTP-LPHOPBHVSA-N
MW592.58 g/mol
LogP6.00
Rot. Bonds6

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

benzyl (2S,5S)-2-methyl-5-[[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 162491518) has the molecular formula C29H27F3N8O3 and a molecular weight of 592.58 g/mol. Its IUPAC name is benzyl (2S,5S)-2-methyl-5-[[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 Namebenzyl (2S,5S)-2-methyl-5-[[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 CID162491518
Molecular FormulaC29H27F3N8O3
Molecular Weight592.58 g/mol
Exact Mass592.22
IUPAC Namebenzyl (2S,5S)-2-methyl-5-[[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]5CC[C@H](C)N(C(=O)OCc6ccccc6)C5)ncc4C(F)(F)F)c[nH]c3n2)no1
InChIInChI=1S/C29H27F3N8O3/c1-16-8-9-19(14-40(16)28(41)42-15-18-6-4-3-5-7-18)36-27-34-13-22(29(30,31)32)24(38-27)21-12-33-25-20(21)10-11-23(37-25)26-35-17(2)43-39-26/h3-7,10-13,16,19H,8-9,14-15H2,1-2H3,(H,33,37)(H,34,36,38)/t16-,19-/m0/s1
InChIKeyADHBTGDLPFKBTP-LPHOPBHVSA-N
XLogP6.00
TPSA134.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.58
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl (2S,5S)-2-methyl-5-[[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 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)-1H-pyrrolo[2,3-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)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 162491518) is benzyl (2S,5S)-2-methyl-5-[[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 benzyl (2S,5S)-2-methyl-5-[[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 benzyl (2S,5S)-2-methyl-5-[[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]5CC[C@H](C)N(C(=O)OCc6ccccc6)C5)ncc4C(F)(F)F)c[nH]c3n2)no1.
What is the InChIKey of benzyl (2S,5S)-2-methyl-5-[[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 ADHBTGDLPFKBTP-LPHOPBHVSA-N. The full InChI is InChI=1S/C29H27F3N8O3/c1-16-8-9-19(14-40(16)28(41)42-15-18-6-4-3-5-7-18)36-27-34-13-22(29(30,31)32)24(38-27)21-12-33-25-20(21)10-11-23(37-25)26-35-17(2)43-39-26/h3-7,10-13,16,19H,8-9,14-15H2,1-2H3,(H,33,37)(H,34,36,38)/t16-,19-/m0/s1.
What are the key properties of benzyl (2S,5S)-2-methyl-5-[[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?
benzyl (2S,5S)-2-methyl-5-[[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 592.58 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 162491518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).