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

C21H20F3N9O3 — CID 139331009

IUPAC(2S,5S)-2-methyl-5-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-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)[nH]nc3n2)no1
InChIInChI=1S/C21H20F3N9O3/c1-9-3-4-11(8-33(9)20(34)35)27-19-25-7-13(21(22,23)24)16(29-19)15-12-5-6-14(28-17(12)31-30-15)18-26-10(2)36-32-18/h5-7,9,11H,3-4,8H2,1-2H3,(H,34,35)(H,25,27,29)(H,28,30,31)/t9-,11-/m0/s1
InChIKeyAKKBKGSDZNRMGW-ONGXEEELSA-N
MW503.45 g/mol
LogP3.73
Rot. Bonds4

About (2S,5S)-2-methyl-5-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-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)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 139331009) has the molecular formula C21H20F3N9O3 and a molecular weight of 503.45 g/mol. Its IUPAC name is (2S,5S)-2-methyl-5-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-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)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID139331009
Molecular FormulaC21H20F3N9O3
Molecular Weight503.45 g/mol
Exact Mass503.16
IUPAC Name(2S,5S)-2-methyl-5-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-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)[nH]nc3n2)no1
InChIInChI=1S/C21H20F3N9O3/c1-9-3-4-11(8-33(9)20(34)35)27-19-25-7-13(21(22,23)24)16(29-19)15-12-5-6-14(28-17(12)31-30-15)18-26-10(2)36-32-18/h5-7,9,11H,3-4,8H2,1-2H3,(H,34,35)(H,25,27,29)(H,28,30,31)/t9-,11-/m0/s1
InChIKeyAKKBKGSDZNRMGW-ONGXEEELSA-N
XLogP3.73
TPSA158.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.45
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,5S)-2-methyl-5-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-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)-2H-pyrazolo[3,4-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)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 139331009) is (2S,5S)-2-methyl-5-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-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)-2H-pyrazolo[3,4-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)-2H-pyrazolo[3,4-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)[nH]nc3n2)no1.
What is the InChIKey of (2S,5S)-2-methyl-5-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is AKKBKGSDZNRMGW-ONGXEEELSA-N. The full InChI is InChI=1S/C21H20F3N9O3/c1-9-3-4-11(8-33(9)20(34)35)27-19-25-7-13(21(22,23)24)16(29-19)15-12-5-6-14(28-17(12)31-30-15)18-26-10(2)36-32-18/h5-7,9,11H,3-4,8H2,1-2H3,(H,34,35)(H,25,27,29)(H,28,30,31)/t9-,11-/m0/s1.
What are the key properties of (2S,5S)-2-methyl-5-[[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-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)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 503.45 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 9 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)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 139331009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).