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;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide

C52H65F3N16O4 — CID 167614995

About 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;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide

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;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide (PubChem CID 167614995) has the molecular formula C52H65F3N16O4 and a molecular weight of 1035.19 g/mol. Its IUPAC name is 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;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide.

Molecular Properties

• Compound Name: 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;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
• PubChem CID: 167614995
• Molecular Formula: C52H65F3N16O4
• Molecular Weight: 1035.19 g/mol
• Exact Mass: 1034.53
• IUPAC Name: 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;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
• SMILES: CC(C)OC1CN(C(=O)NC2CCN(CC(F)(F)F)Cc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1.CC(C)OC1CN(C(=O)NC2CCNCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1
• InChI: InChI=1S/C27H33F3N8O2.C25H32N8O2/c1-17(2)40-21-14-38(15-21)26(39)35-24-7-9-37(16-27(28,29)30)12-19-10-18(4-5-22(19)24)23-6-8-31-25(34-23)33-20-11-32-36(3)13-20;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/h4-6,8,10-11,13,17,21,24H,7,9,12,14-16H2,1-3H3,(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)
• InChIKey: LPQNCBFSZFMTTA-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 209.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.19
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 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;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?

The IUPAC name of 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;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide (CID 167614995) is 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;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide.

What is the SMILES notation for 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;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?

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

What is the InChIKey of 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;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?

The InChIKey is LPQNCBFSZFMTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N8O2.C25H32N8O2/c1-17(2)40-21-14-38(15-21)26(39)35-24-7-9-37(16-27(28,29)30)12-19-10-18(4-5-22(19)24)23-6-8-31-25(34-23)33-20-11-32-36(3)13-20;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/h4-6,8,10-11,13,17,21,24H,7,9,12,14-16H2,1-3H3,(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).

What are the key properties of 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;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide?

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;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide has a molecular weight of 1035.19 g/mol, XLogP of 7.22, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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;N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide is sourced from PubChem (CID 167614995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).