tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide;2,2,2-trifluoroacetaldehyde

C57H73F3N16O7 — CID 157101249

About tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide;2,2,2-trifluoroacetaldehyde

tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide;2,2,2-trifluoroacetaldehyde (PubChem CID 157101249) has the molecular formula C57H73F3N16O7 and a molecular weight of 1151.31 g/mol. Its IUPAC name is tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide;2,2,2-trifluoroacetaldehyde
• PubChem CID: 157101249
• Molecular Formula: C57H73F3N16O7
• Molecular Weight: 1151.31 g/mol
• Exact Mass: 1150.58
• IUPAC Name: tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)OC1CN(C(=O)NC2CCN(C(=O)OC(C)(C)C)Cc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1.CC(C)OC1CN(C(=O)NC2CCNCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1.O=CC(F)(F)F
• InChI: InChI=1S/C30H40N8O4.C25H32N8O2.C2HF3O/c1-19(2)41-23-17-38(18-23)28(39)35-26-10-12-37(29(40)42-30(3,4)5)15-21-13-20(7-8-24(21)26)25-9-11-31-27(34-25)33-22-14-32-36(6)16-22;1-16(2)35-20-14-33(15-20)25(34)31-23-6-8-26-11-18-10-17(4-5-21(18)23)22-7-9-27-24(30-22)29-19-12-28-32(3)13-19;3-2(4,5)1-6/h7-9,11,13-14,16,19,23,26H,10,12,15,17-18H2,1-6H3,(H,35,39)(H,31,33,34);4-5,7,9-10,12-13,16,20,23,26H,6,8,11,14-15H2,1-3H3,(H,31,34)(H,27,29,30);1H
• InChIKey: AFUBVDZQSTVPDV-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 253.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.31
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide;2,2,2-trifluoroacetaldehyde (CID 157101249) is tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide;2,2,2-trifluoroacetaldehyde is CC(C)OC1CN(C(=O)NC2CCN(C(=O)OC(C)(C)C)Cc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1.CC(C)OC1CN(C(=O)NC2CCNCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1.O=CC(F)(F)F.

What is the InChIKey of tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide;2,2,2-trifluoroacetaldehyde?

The InChIKey is AFUBVDZQSTVPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N8O4.C25H32N8O2.C2HF3O/c1-19(2)41-23-17-38(18-23)28(39)35-26-10-12-37(29(40)42-30(3,4)5)15-21-13-20(7-8-24(21)26)25-9-11-31-27(34-25)33-22-14-32-36(6)16-22;1-16(2)35-20-14-33(15-20)25(34)31-23-6-8-26-11-18-10-17(4-5-21(18)23)22-7-9-27-24(30-22)29-19-12-28-32(3)13-19;3-2(4,5)1-6/h7-9,11,13-14,16,19,23,26H,10,12,15,17-18H2,1-6H3,(H,35,39)(H,31,33,34);4-5,7,9-10,12-13,16,20,23,26H,6,8,11,14-15H2,1-3H3,(H,31,34)(H,27,29,30);1H.

What are the key properties of tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide;2,2,2-trifluoroacetaldehyde?

tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 1151.31 g/mol, XLogP of 8.34, 12 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-5-[(3-propan-2-yloxyazetidine-1-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157101249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).