5-(1,1-difluoro-2-methylpropan-2-yl)-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide

C28H31F2N9O3 — CID 135356510

IUPAC5-(1,1-difluoro-2-methylpropan-2-yl)-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3nnc(C(C)(C)C(F)F)o3)n2)cn1
InChIInChI=1S/C28H31F2N9O3/c1-28(2,25(29)30)26-37-36-24(42-26)23(40)34-22-7-9-39(19-14-41-15-19)12-17-10-16(4-5-20(17)22)21-6-8-31-27(35-21)33-18-11-32-38(3)13-18/h4-6,8,10-11,13,19,22,25H,7,9,12,14-15H2,1-3H3,(H,34,40)(H,31,33,35)/t22-/m1/s1
InChIKeyGAWBPZLOYYHUIE-JOCHJYFZSA-N
MW579.61 g/mol
LogP3.62
Rot. Bonds8

About 5-(1,1-difluoro-2-methylpropan-2-yl)-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide

5-(1,1-difluoro-2-methylpropan-2-yl)-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 135356510) has the molecular formula C28H31F2N9O3 and a molecular weight of 579.61 g/mol. Its IUPAC name is 5-(1,1-difluoro-2-methylpropan-2-yl)-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-(1,1-difluoro-2-methylpropan-2-yl)-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID135356510
Molecular FormulaC28H31F2N9O3
Molecular Weight579.61 g/mol
Exact Mass579.25
IUPAC Name5-(1,1-difluoro-2-methylpropan-2-yl)-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3nnc(C(C)(C)C(F)F)o3)n2)cn1
InChIInChI=1S/C28H31F2N9O3/c1-28(2,25(29)30)26-37-36-24(42-26)23(40)34-22-7-9-39(19-14-41-15-19)12-17-10-16(4-5-20(17)22)21-6-8-31-27(35-21)33-18-11-32-38(3)13-18/h4-6,8,10-11,13,19,22,25H,7,9,12,14-15H2,1-3H3,(H,34,40)(H,31,33,35)/t22-/m1/s1
InChIKeyGAWBPZLOYYHUIE-JOCHJYFZSA-N
XLogP3.62
TPSA136.12 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.61
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-(1,1-difluoro-2-methylpropan-2-yl)-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoro-2-methylpropan-2-yl)-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-(1,1-difluoro-2-methylpropan-2-yl)-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide (CID 135356510) is 5-(1,1-difluoro-2-methylpropan-2-yl)-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-(1,1-difluoro-2-methylpropan-2-yl)-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-(1,1-difluoro-2-methylpropan-2-yl)-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide is Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3nnc(C(C)(C)C(F)F)o3)n2)cn1.
What is the InChIKey of 5-(1,1-difluoro-2-methylpropan-2-yl)-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is GAWBPZLOYYHUIE-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H31F2N9O3/c1-28(2,25(29)30)26-37-36-24(42-26)23(40)34-22-7-9-39(19-14-41-15-19)12-17-10-16(4-5-20(17)22)21-6-8-31-27(35-21)33-18-11-32-38(3)13-18/h4-6,8,10-11,13,19,22,25H,7,9,12,14-15H2,1-3H3,(H,34,40)(H,31,33,35)/t22-/m1/s1.
What are the key properties of 5-(1,1-difluoro-2-methylpropan-2-yl)-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
5-(1,1-difluoro-2-methylpropan-2-yl)-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 579.61 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoro-2-methylpropan-2-yl)-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 135356510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).