5-(3,3-difluorocyclobutyl)-N-[(5S)-2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide

C26H27F2N9O2 — CID 135356068

About 5-(3,3-difluorocyclobutyl)-N-[(5S)-2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide

5-(3,3-difluorocyclobutyl)-N-[(5S)-2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 135356068) has the molecular formula C26H27F2N9O2 and a molecular weight of 535.56 g/mol. Its IUPAC name is 5-(3,3-difluorocyclobutyl)-N-[(5S)-2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3,3-difluorocyclobutyl)-N-[(5S)-2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
• PubChem CID: 135356068
• Molecular Formula: C26H27F2N9O2
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.23
• IUPAC Name: 5-(3,3-difluorocyclobutyl)-N-[(5S)-2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
• SMILES: CN1CC[C@H](NC(=O)c2nnc(C3CC(F)(F)C3)o2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1
• InChI: InChI=1S/C26H27F2N9O2/c1-36-8-6-21(32-22(38)24-35-34-23(39-24)17-10-26(27,28)11-17)19-4-3-15(9-16(19)13-36)20-5-7-29-25(33-20)31-18-12-30-37(2)14-18/h3-5,7,9,12,14,17,21H,6,8,10-11,13H2,1-2H3,(H,32,38)(H,29,31,33)/t21-/m0/s1
• InChIKey: WZJYUDVCZSTXEW-NRFANRHFSA-N
• XLogP: 3.82
• TPSA: 126.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-difluorocyclobutyl)-N-[(5S)-2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?

The IUPAC name of 5-(3,3-difluorocyclobutyl)-N-[(5S)-2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide (CID 135356068) is 5-(3,3-difluorocyclobutyl)-N-[(5S)-2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide.

What is the SMILES notation for 5-(3,3-difluorocyclobutyl)-N-[(5S)-2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?

The canonical SMILES for 5-(3,3-difluorocyclobutyl)-N-[(5S)-2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide is CN1CC[C@H](NC(=O)c2nnc(C3CC(F)(F)C3)o2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1.

What is the InChIKey of 5-(3,3-difluorocyclobutyl)-N-[(5S)-2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?

The InChIKey is WZJYUDVCZSTXEW-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27F2N9O2/c1-36-8-6-21(32-22(38)24-35-34-23(39-24)17-10-26(27,28)11-17)19-4-3-15(9-16(19)13-36)20-5-7-29-25(33-20)31-18-12-30-37(2)14-18/h3-5,7,9,12,14,17,21H,6,8,10-11,13H2,1-2H3,(H,32,38)(H,29,31,33)/t21-/m0/s1.

What are the key properties of 5-(3,3-difluorocyclobutyl)-N-[(5S)-2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?

5-(3,3-difluorocyclobutyl)-N-[(5S)-2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 535.56 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-difluorocyclobutyl)-N-[(5S)-2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 135356068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).