(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-carboxylic acid

C22H21F3N8O3 — CID 139331196

IUPAC(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-carboxylic acid
SMILESCc1nc(-c2ccc3c(-c4nc(N[C@H]5CC[C@H](C)N(C(=O)O)C5)ncc4C(F)(F)F)c[nH]c3n2)no1
InChIInChI=1S/C22H21F3N8O3/c1-10-3-4-12(9-33(10)21(34)35)29-20-27-8-15(22(23,24)25)17(31-20)14-7-26-18-13(14)5-6-16(30-18)19-28-11(2)36-32-19/h5-8,10,12H,3-4,9H2,1-2H3,(H,26,30)(H,34,35)(H,27,29,31)/t10-,12-/m0/s1
InChIKeyBKOJPFATZSTUMG-JQWIXIFHSA-N
MW502.46 g/mol
LogP4.34
Rot. Bonds4

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 139331196) has the molecular formula C22H21F3N8O3 and a molecular weight of 502.46 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

Compound Name(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-carboxylic acid
PubChem CID139331196
Molecular FormulaC22H21F3N8O3
Molecular Weight502.46 g/mol
Exact Mass502.17
IUPAC Name(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-carboxylic acid
SMILESCc1nc(-c2ccc3c(-c4nc(N[C@H]5CC[C@H](C)N(C(=O)O)C5)ncc4C(F)(F)F)c[nH]c3n2)no1
InChIInChI=1S/C22H21F3N8O3/c1-10-3-4-12(9-33(10)21(34)35)29-20-27-8-15(22(23,24)25)17(31-20)14-7-26-18-13(14)5-6-16(30-18)19-28-11(2)36-32-19/h5-8,10,12H,3-4,9H2,1-2H3,(H,26,30)(H,34,35)(H,27,29,31)/t10-,12-/m0/s1
InChIKeyBKOJPFATZSTUMG-JQWIXIFHSA-N
XLogP4.34
TPSA145.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.46
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-carboxylic acid?
The IUPAC name of (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-carboxylic acid (CID 139331196) is (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-carboxylic acid.
What is the SMILES notation for (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-carboxylic acid?
The canonical SMILES for (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-carboxylic acid is Cc1nc(-c2ccc3c(-c4nc(N[C@H]5CC[C@H](C)N(C(=O)O)C5)ncc4C(F)(F)F)c[nH]c3n2)no1.
What is the InChIKey of (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-carboxylic acid?
The InChIKey is BKOJPFATZSTUMG-JQWIXIFHSA-N. The full InChI is InChI=1S/C22H21F3N8O3/c1-10-3-4-12(9-33(10)21(34)35)29-20-27-8-15(22(23,24)25)17(31-20)14-7-26-18-13(14)5-6-16(30-18)19-28-11(2)36-32-19/h5-8,10,12H,3-4,9H2,1-2H3,(H,26,30)(H,34,35)(H,27,29,31)/t10-,12-/m0/s1.
What are the key properties of (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-carboxylic acid?
(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-carboxylic acid has a molecular weight of 502.46 g/mol, XLogP of 4.34, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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-carboxylic acid is sourced from PubChem (CID 139331196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).