(2R,3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carbonyl cyanide

C28H30FN9O3 — CID 135210111

IUPAC(2R,3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carbonyl cyanide
SMILESC[C@@H]1[C@H](Nc2n[nH]c3nccc(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)c23)CCCN1C(=O)C#N
InChIInChI=1S/C28H30FN9O3/c1-15-20(6-5-11-38(15)21(39)13-30)33-24-22-18(9-10-31-23(22)35-36-24)16-7-8-17(19(29)12-16)14-32-26(40)25-34-27(41-37-25)28(2,3)4/h7-10,12,15,20H,5-6,11,14H2,1-4H3,(H,32,40)(H2,31,33,35,36)/t15-,20-/m1/s1
InChIKeyBBBYUWOVPDPCOS-FOIQADDNSA-N
MW559.61 g/mol
LogP3.69
Rot. Bonds6

About (2R,3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carbonyl cyanide

(2R,3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carbonyl cyanide (PubChem CID 135210111) has the molecular formula C28H30FN9O3 and a molecular weight of 559.61 g/mol. Its IUPAC name is (2R,3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carbonyl cyanide.

Molecular Properties

Compound Name(2R,3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carbonyl cyanide
PubChem CID135210111
Molecular FormulaC28H30FN9O3
Molecular Weight559.61 g/mol
Exact Mass559.25
IUPAC Name(2R,3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carbonyl cyanide
SMILESC[C@@H]1[C@H](Nc2n[nH]c3nccc(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)c23)CCCN1C(=O)C#N
InChIInChI=1S/C28H30FN9O3/c1-15-20(6-5-11-38(15)21(39)13-30)33-24-22-18(9-10-31-23(22)35-36-24)16-7-8-17(19(29)12-16)14-32-26(40)25-34-27(41-37-25)28(2,3)4/h7-10,12,15,20H,5-6,11,14H2,1-4H3,(H,32,40)(H2,31,33,35,36)/t15-,20-/m1/s1
InChIKeyBBBYUWOVPDPCOS-FOIQADDNSA-N
XLogP3.69
TPSA165.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.61
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}

Analyze (2R,3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carbonyl cyanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carbonyl cyanide?
The IUPAC name of (2R,3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carbonyl cyanide (CID 135210111) is (2R,3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carbonyl cyanide.
What is the SMILES notation for (2R,3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carbonyl cyanide?
The canonical SMILES for (2R,3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carbonyl cyanide is C[C@@H]1[C@H](Nc2n[nH]c3nccc(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)c23)CCCN1C(=O)C#N.
What is the InChIKey of (2R,3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carbonyl cyanide?
The InChIKey is BBBYUWOVPDPCOS-FOIQADDNSA-N. The full InChI is InChI=1S/C28H30FN9O3/c1-15-20(6-5-11-38(15)21(39)13-30)33-24-22-18(9-10-31-23(22)35-36-24)16-7-8-17(19(29)12-16)14-32-26(40)25-34-27(41-37-25)28(2,3)4/h7-10,12,15,20H,5-6,11,14H2,1-4H3,(H,32,40)(H2,31,33,35,36)/t15-,20-/m1/s1.
What are the key properties of (2R,3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carbonyl cyanide?
(2R,3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carbonyl cyanide has a molecular weight of 559.61 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-2-methylpiperidine-1-carbonyl cyanide is sourced from PubChem (CID 135210111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).