1-tert-butyl-N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[4,5-c]pyridin-4-amine

C29H33F4N9O — CID 157047710

About 1-tert-butyl-N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[4,5-c]pyridin-4-amine

1-tert-butyl-N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[4,5-c]pyridin-4-amine (PubChem CID 157047710) has the molecular formula C29H33F4N9O and a molecular weight of 599.64 g/mol. Its IUPAC name is 1-tert-butyl-N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[4,5-c]pyridin-4-amine.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[4,5-c]pyridin-4-amine
• PubChem CID: 157047710
• Molecular Formula: C29H33F4N9O
• Molecular Weight: 599.64 g/mol
• Exact Mass: 599.27
• IUPAC Name: 1-tert-butyl-N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[4,5-c]pyridin-4-amine
• SMILES: CN1CC[C@@H](Nc2cccc3c2cc(-c2noc(CNc4nccc5c4cnn5C(C)(C)C)n2)n3CC(F)(F)F)[C@@H](F)C1
• InChI: InChI=1S/C29H33F4N9O/c1-28(2,3)42-23-8-10-34-26(18(23)13-36-42)35-14-25-38-27(39-43-25)24-12-17-20(37-21-9-11-40(4)15-19(21)30)6-5-7-22(17)41(24)16-29(31,32)33/h5-8,10,12-13,19,21,37H,9,11,14-16H2,1-4H3,(H,34,35)/t19-,21+/m0/s1
• InChIKey: GDXMRVPQOCJTST-PZJWPPBQSA-N
• XLogP: 5.82
• TPSA: 101.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.64
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[4,5-c]pyridin-4-amine?

The IUPAC name of 1-tert-butyl-N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[4,5-c]pyridin-4-amine (CID 157047710) is 1-tert-butyl-N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[4,5-c]pyridin-4-amine.

What is the SMILES notation for 1-tert-butyl-N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[4,5-c]pyridin-4-amine?

The canonical SMILES for 1-tert-butyl-N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[4,5-c]pyridin-4-amine is CN1CC[C@@H](Nc2cccc3c2cc(-c2noc(CNc4nccc5c4cnn5C(C)(C)C)n2)n3CC(F)(F)F)[C@@H](F)C1.

What is the InChIKey of 1-tert-butyl-N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[4,5-c]pyridin-4-amine?

The InChIKey is GDXMRVPQOCJTST-PZJWPPBQSA-N. The full InChI is InChI=1S/C29H33F4N9O/c1-28(2,3)42-23-8-10-34-26(18(23)13-36-42)35-14-25-38-27(39-43-25)24-12-17-20(37-21-9-11-40(4)15-19(21)30)6-5-7-22(17)41(24)16-29(31,32)33/h5-8,10,12-13,19,21,37H,9,11,14-16H2,1-4H3,(H,34,35)/t19-,21+/m0/s1.

What are the key properties of 1-tert-butyl-N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[4,5-c]pyridin-4-amine?

1-tert-butyl-N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[4,5-c]pyridin-4-amine has a molecular weight of 599.64 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 157047710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).