3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R,6S)-6-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

C31H38FN9O4 — CID 135204817

About 3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R,6S)-6-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R,6S)-6-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 135204817) has the molecular formula C31H38FN9O4 and a molecular weight of 619.70 g/mol. Its IUPAC name is 3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R,6S)-6-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R,6S)-6-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 135204817
• Molecular Formula: C31H38FN9O4
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.30
• IUPAC Name: 3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R,6S)-6-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: C[C@H]1CC[C@@H](Nc2n[nH]c3nccc(-c4ccc(CNC(=O)c5nc(C(C)(C)C)no5)c(F)c4)c23)CN1C(=O)N1CCOCC1
• InChI: InChI=1S/C31H38FN9O4/c1-18-5-8-21(17-41(18)30(43)40-11-13-44-14-12-40)35-26-24-22(9-10-33-25(24)37-38-26)19-6-7-20(23(32)15-19)16-34-27(42)28-36-29(39-45-28)31(2,3)4/h6-7,9-10,15,18,21H,5,8,11-14,16-17H2,1-4H3,(H,34,42)(H2,33,35,37,38)/t18-,21+/m0/s1
• InChIKey: AOQYLVUSYQZUCH-GHTZIAJQSA-N
• XLogP: 4.09
• TPSA: 154.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R,6S)-6-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R,6S)-6-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 135204817) is 3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R,6S)-6-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R,6S)-6-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R,6S)-6-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is C[C@H]1CC[C@@H](Nc2n[nH]c3nccc(-c4ccc(CNC(=O)c5nc(C(C)(C)C)no5)c(F)c4)c23)CN1C(=O)N1CCOCC1.

What is the InChIKey of 3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R,6S)-6-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is AOQYLVUSYQZUCH-GHTZIAJQSA-N. The full InChI is InChI=1S/C31H38FN9O4/c1-18-5-8-21(17-41(18)30(43)40-11-13-44-14-12-40)35-26-24-22(9-10-33-25(24)37-38-26)19-6-7-20(23(32)15-19)16-34-27(42)28-36-29(39-45-28)31(2,3)4/h6-7,9-10,15,18,21H,5,8,11-14,16-17H2,1-4H3,(H,34,42)(H2,33,35,37,38)/t18-,21+/m0/s1.

What are the key properties of 3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R,6S)-6-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R,6S)-6-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 619.70 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R,6S)-6-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 135204817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).