2-[[(4-amino-1-ethyl-3-methylpyrazol-5-yl)-hydroxymethyl]amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[2-(trifluoromethyl)morpholin-4-yl]ethylamino]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide

C40H49F3N16O5 — CID 176944425

About 2-[[(4-amino-1-ethyl-3-methylpyrazol-5-yl)-hydroxymethyl]amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[2-(trifluoromethyl)morpholin-4-yl]ethylamino]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide

2-[[(4-amino-1-ethyl-3-methylpyrazol-5-yl)-hydroxymethyl]amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[2-(trifluoromethyl)morpholin-4-yl]ethylamino]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 176944425) has the molecular formula C40H49F3N16O5 and a molecular weight of 890.93 g/mol. Its IUPAC name is 2-[[(4-amino-1-ethyl-3-methylpyrazol-5-yl)-hydroxymethyl]amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[2-(trifluoromethyl)morpholin-4-yl]ethylamino]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[[(4-amino-1-ethyl-3-methylpyrazol-5-yl)-hydroxymethyl]amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[2-(trifluoromethyl)morpholin-4-yl]ethylamino]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 176944425
• Molecular Formula: C40H49F3N16O5
• Molecular Weight: 890.93 g/mol
• Exact Mass: 890.40
• IUPAC Name: 2-[[(4-amino-1-ethyl-3-methylpyrazol-5-yl)-hydroxymethyl]amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[2-(trifluoromethyl)morpholin-4-yl]ethylamino]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(NCCN3CCOC(C(F)(F)F)C3)c2n1C/C=C/Cn1c(NC(O)c2c(N)c(C)nn2CC)nc2cc(C(N)=O)cnc21
• InChI: InChI=1S/C40H49F3N16O5/c1-5-58-28(15-21(3)53-58)36(62)51-38-49-26-17-23(33(45)60)16-25(47-9-12-55-13-14-64-29(20-55)40(41,42)43)31(26)56(38)10-7-8-11-57-35-27(18-24(19-48-35)34(46)61)50-39(57)52-37(63)32-30(44)22(4)54-59(32)6-2/h7-8,15-19,29,37,47,63H,5-6,9-14,20,44H2,1-4H3,(H2,45,60)(H2,46,61)(H,50,52)(H,49,51,62)/b8-7+
• InChIKey: QLTNMQYLFKHRPE-BQYQJAHWSA-N
• XLogP: 2.90
• TPSA: 282.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.93
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-amino-1-ethyl-3-methylpyrazol-5-yl)-hydroxymethyl]amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[2-(trifluoromethyl)morpholin-4-yl]ethylamino]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide?

The IUPAC name of 2-[[(4-amino-1-ethyl-3-methylpyrazol-5-yl)-hydroxymethyl]amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[2-(trifluoromethyl)morpholin-4-yl]ethylamino]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide (CID 176944425) is 2-[[(4-amino-1-ethyl-3-methylpyrazol-5-yl)-hydroxymethyl]amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[2-(trifluoromethyl)morpholin-4-yl]ethylamino]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide.

What is the SMILES notation for 2-[[(4-amino-1-ethyl-3-methylpyrazol-5-yl)-hydroxymethyl]amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[2-(trifluoromethyl)morpholin-4-yl]ethylamino]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide?

The canonical SMILES for 2-[[(4-amino-1-ethyl-3-methylpyrazol-5-yl)-hydroxymethyl]amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[2-(trifluoromethyl)morpholin-4-yl]ethylamino]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(NCCN3CCOC(C(F)(F)F)C3)c2n1C/C=C/Cn1c(NC(O)c2c(N)c(C)nn2CC)nc2cc(C(N)=O)cnc21.

What is the InChIKey of 2-[[(4-amino-1-ethyl-3-methylpyrazol-5-yl)-hydroxymethyl]amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[2-(trifluoromethyl)morpholin-4-yl]ethylamino]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide?

The InChIKey is QLTNMQYLFKHRPE-BQYQJAHWSA-N. The full InChI is InChI=1S/C40H49F3N16O5/c1-5-58-28(15-21(3)53-58)36(62)51-38-49-26-17-23(33(45)60)16-25(47-9-12-55-13-14-64-29(20-55)40(41,42)43)31(26)56(38)10-7-8-11-57-35-27(18-24(19-48-35)34(46)61)50-39(57)52-37(63)32-30(44)22(4)54-59(32)6-2/h7-8,15-19,29,37,47,63H,5-6,9-14,20,44H2,1-4H3,(H2,45,60)(H2,46,61)(H,50,52)(H,49,51,62)/b8-7+.

What are the key properties of 2-[[(4-amino-1-ethyl-3-methylpyrazol-5-yl)-hydroxymethyl]amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[2-(trifluoromethyl)morpholin-4-yl]ethylamino]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide?

2-[[(4-amino-1-ethyl-3-methylpyrazol-5-yl)-hydroxymethyl]amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[2-(trifluoromethyl)morpholin-4-yl]ethylamino]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 890.93 g/mol, XLogP of 2.90, 17 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4-amino-1-ethyl-3-methylpyrazol-5-yl)-hydroxymethyl]amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-[2-(trifluoromethyl)morpholin-4-yl]ethylamino]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 176944425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).