3-tert-butyl-N-[[2-fluoro-4-[2-[1-[3-methyl-3-[5-[[4-[2-[1-methyl-4-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,2,4-oxadiazol-3-yl]butyl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

C60H59F4N19O7 — CID 171803311

About 3-tert-butyl-N-[[2-fluoro-4-[2-[1-[3-methyl-3-[5-[[4-[2-[1-methyl-4-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,2,4-oxadiazol-3-yl]butyl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[[2-fluoro-4-[2-[1-[3-methyl-3-[5-[[4-[2-[1-methyl-4-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,2,4-oxadiazol-3-yl]butyl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 171803311) has the molecular formula C60H59F4N19O7 and a molecular weight of 1234.25 g/mol. Its IUPAC name is 3-tert-butyl-N-[[2-fluoro-4-[2-[1-[3-methyl-3-[5-[[4-[2-[1-methyl-4-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,2,4-oxadiazol-3-yl]butyl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[[2-fluoro-4-[2-[1-[3-methyl-3-[5-[[4-[2-[1-methyl-4-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,2,4-oxadiazol-3-yl]butyl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 171803311
• Molecular Formula: C60H59F4N19O7
• Molecular Weight: 1234.25 g/mol
• Exact Mass: 1233.48
• IUPAC Name: 3-tert-butyl-N-[[2-fluoro-4-[2-[1-[3-methyl-3-[5-[[4-[2-[1-methyl-4-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,2,4-oxadiazol-3-yl]butyl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: C=CC(=O)Nc1cn(CCC(C)(C)c2noc(C(=O)NCc3ccc(-c4ccnc5nc(-c6nn(C)cc6NC(=O)/C=C/CN6CCOCC6)[nH]c45)cc3C(F)(F)F)n2)nc1-c1nc2nccc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(F)c3)c2[nH]1
• InChI: InChI=1S/C60H59F4N19O7/c1-8-42(84)69-41-31-83(78-47(41)51-72-45-37(16-19-66-49(45)74-51)33-12-14-35(39(61)27-33)29-68-52(86)54-75-56(79-89-54)58(2,3)4)21-17-59(5,6)57-76-55(90-80-57)53(87)67-28-34-13-11-32(26-38(34)60(62,63)64)36-15-18-65-48-44(36)71-50(73-48)46-40(30-81(7)77-46)70-43(85)10-9-20-82-22-24-88-25-23-82/h8-16,18-19,26-27,30-31H,1,17,20-25,28-29H2,2-7H3,(H,67,87)(H,68,86)(H,69,84)(H,70,85)(H,65,71,73)(H,66,72,74)/b10-9+
• InChIKey: QIVSWDZEDHIWQJ-MDZDMXLPSA-N
• XLogP: 8.23
• TPSA: 325.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1234.25
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[2-fluoro-4-[2-[1-[3-methyl-3-[5-[[4-[2-[1-methyl-4-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,2,4-oxadiazol-3-yl]butyl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[[2-fluoro-4-[2-[1-[3-methyl-3-[5-[[4-[2-[1-methyl-4-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,2,4-oxadiazol-3-yl]butyl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 171803311) is 3-tert-butyl-N-[[2-fluoro-4-[2-[1-[3-methyl-3-[5-[[4-[2-[1-methyl-4-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,2,4-oxadiazol-3-yl]butyl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-tert-butyl-N-[[2-fluoro-4-[2-[1-[3-methyl-3-[5-[[4-[2-[1-methyl-4-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,2,4-oxadiazol-3-yl]butyl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[[2-fluoro-4-[2-[1-[3-methyl-3-[5-[[4-[2-[1-methyl-4-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,2,4-oxadiazol-3-yl]butyl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is C=CC(=O)Nc1cn(CCC(C)(C)c2noc(C(=O)NCc3ccc(-c4ccnc5nc(-c6nn(C)cc6NC(=O)/C=C/CN6CCOCC6)[nH]c45)cc3C(F)(F)F)n2)nc1-c1nc2nccc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(F)c3)c2[nH]1.

What is the InChIKey of 3-tert-butyl-N-[[2-fluoro-4-[2-[1-[3-methyl-3-[5-[[4-[2-[1-methyl-4-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,2,4-oxadiazol-3-yl]butyl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is QIVSWDZEDHIWQJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C60H59F4N19O7/c1-8-42(84)69-41-31-83(78-47(41)51-72-45-37(16-19-66-49(45)74-51)33-12-14-35(39(61)27-33)29-68-52(86)54-75-56(79-89-54)58(2,3)4)21-17-59(5,6)57-76-55(90-80-57)53(87)67-28-34-13-11-32(26-38(34)60(62,63)64)36-15-18-65-48-44(36)71-50(73-48)46-40(30-81(7)77-46)70-43(85)10-9-20-82-22-24-88-25-23-82/h8-16,18-19,26-27,30-31H,1,17,20-25,28-29H2,2-7H3,(H,67,87)(H,68,86)(H,69,84)(H,70,85)(H,65,71,73)(H,66,72,74)/b10-9+.

What are the key properties of 3-tert-butyl-N-[[2-fluoro-4-[2-[1-[3-methyl-3-[5-[[4-[2-[1-methyl-4-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,2,4-oxadiazol-3-yl]butyl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

3-tert-butyl-N-[[2-fluoro-4-[2-[1-[3-methyl-3-[5-[[4-[2-[1-methyl-4-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,2,4-oxadiazol-3-yl]butyl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 1234.25 g/mol, XLogP of 8.23, 20 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[[2-fluoro-4-[2-[1-[3-methyl-3-[5-[[4-[2-[1-methyl-4-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,2,4-oxadiazol-3-yl]butyl]-4-(prop-2-enoylamino)pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 171803311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).