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

C21H19F3N8O3 — CID 139331021

IUPAC(3S)-3-[[4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCc1noc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)O)C5)ncc4C(F)(F)F)c[nH]c3n2)n1
InChIInChI=1S/C21H19F3N8O3/c1-10-27-18(35-31-10)15-5-4-12-13(7-25-17(12)29-15)16-14(21(22,23)24)8-26-19(30-16)28-11-3-2-6-32(9-11)20(33)34/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,25,29)(H,33,34)(H,26,28,30)/t11-/m0/s1
InChIKeyWDIPKPUULAXXBS-NSHDSACASA-N
MW488.43 g/mol
LogP3.95
Rot. Bonds4

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

(3S)-3-[[4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 139331021) has the molecular formula C21H19F3N8O3 and a molecular weight of 488.43 g/mol. Its IUPAC name is (3S)-3-[[4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID139331021
Molecular FormulaC21H19F3N8O3
Molecular Weight488.43 g/mol
Exact Mass488.15
IUPAC Name(3S)-3-[[4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCc1noc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)O)C5)ncc4C(F)(F)F)c[nH]c3n2)n1
InChIInChI=1S/C21H19F3N8O3/c1-10-27-18(35-31-10)15-5-4-12-13(7-25-17(12)29-15)16-14(21(22,23)24)8-26-19(30-16)28-11-3-2-6-32(9-11)20(33)34/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,25,29)(H,33,34)(H,26,28,30)/t11-/m0/s1
InChIKeyWDIPKPUULAXXBS-NSHDSACASA-N
XLogP3.95
TPSA145.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[4-[6-(3-methyl-1,2,4-oxadiazol-5-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 (3S)-3-[[4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 139331021) is (3S)-3-[[4-[6-(3-methyl-1,2,4-oxadiazol-5-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 (3S)-3-[[4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is Cc1noc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)O)C5)ncc4C(F)(F)F)c[nH]c3n2)n1.
What is the InChIKey of (3S)-3-[[4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is WDIPKPUULAXXBS-NSHDSACASA-N. The full InChI is InChI=1S/C21H19F3N8O3/c1-10-27-18(35-31-10)15-5-4-12-13(7-25-17(12)29-15)16-14(21(22,23)24)8-26-19(30-16)28-11-3-2-6-32(9-11)20(33)34/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,25,29)(H,33,34)(H,26,28,30)/t11-/m0/s1.
What are the key properties of (3S)-3-[[4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
(3S)-3-[[4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 488.43 g/mol, XLogP of 3.95, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 139331021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).