1-tert-butyl-N-[[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(1,1,2,2,2-pentafluoroethyl)indazol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide

C26H29F6N9O2 — CID 171531987

About 1-tert-butyl-N-[[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(1,1,2,2,2-pentafluoroethyl)indazol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide

1-tert-butyl-N-[[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(1,1,2,2,2-pentafluoroethyl)indazol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide (PubChem CID 171531987) has the molecular formula C26H29F6N9O2 and a molecular weight of 613.57 g/mol. Its IUPAC name is 1-tert-butyl-N-[[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(1,1,2,2,2-pentafluoroethyl)indazol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(1,1,2,2,2-pentafluoroethyl)indazol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide
• PubChem CID: 171531987
• Molecular Formula: C26H29F6N9O2
• Molecular Weight: 613.57 g/mol
• Exact Mass: 613.23
• IUPAC Name: 1-tert-butyl-N-[[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(1,1,2,2,2-pentafluoroethyl)indazol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide
• SMILES: CN1CC[C@@H](Nc2cccc3c(C(F)(F)C(F)(F)F)n(-c4noc(CNC(=O)c5cnn(C(C)(C)C)c5)n4)nc23)[C@@H](F)C1
• InChI: InChI=1S/C26H29F6N9O2/c1-24(2,3)40-12-14(10-34-40)22(42)33-11-19-36-23(38-43-19)41-21(25(28,29)26(30,31)32)15-6-5-7-18(20(15)37-41)35-17-8-9-39(4)13-16(17)27/h5-7,10,12,16-17,35H,8-9,11,13H2,1-4H3,(H,33,42)/t16-,17+/m0/s1
• InChIKey: TYAYXGYDWCLRCQ-DLBZAZTESA-N
• XLogP: 4.40
• TPSA: 118.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.57
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(1,1,2,2,2-pentafluoroethyl)indazol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide?

The IUPAC name of 1-tert-butyl-N-[[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(1,1,2,2,2-pentafluoroethyl)indazol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide (CID 171531987) is 1-tert-butyl-N-[[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(1,1,2,2,2-pentafluoroethyl)indazol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-tert-butyl-N-[[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(1,1,2,2,2-pentafluoroethyl)indazol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide?

The canonical SMILES for 1-tert-butyl-N-[[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(1,1,2,2,2-pentafluoroethyl)indazol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide is CN1CC[C@@H](Nc2cccc3c(C(F)(F)C(F)(F)F)n(-c4noc(CNC(=O)c5cnn(C(C)(C)C)c5)n4)nc23)[C@@H](F)C1.

What is the InChIKey of 1-tert-butyl-N-[[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(1,1,2,2,2-pentafluoroethyl)indazol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide?

The InChIKey is TYAYXGYDWCLRCQ-DLBZAZTESA-N. The full InChI is InChI=1S/C26H29F6N9O2/c1-24(2,3)40-12-14(10-34-40)22(42)33-11-19-36-23(38-43-19)41-21(25(28,29)26(30,31)32)15-6-5-7-18(20(15)37-41)35-17-8-9-39(4)13-16(17)27/h5-7,10,12,16-17,35H,8-9,11,13H2,1-4H3,(H,33,42)/t16-,17+/m0/s1.

What are the key properties of 1-tert-butyl-N-[[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(1,1,2,2,2-pentafluoroethyl)indazol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide?

1-tert-butyl-N-[[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(1,1,2,2,2-pentafluoroethyl)indazol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide has a molecular weight of 613.57 g/mol, XLogP of 4.40, 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-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(1,1,2,2,2-pentafluoroethyl)indazol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 171531987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).