3-[(2S,3S)-3-[[2-cyano-2-methyl-1-[4-(1H-pyrazol-5-ylamino)phenyl]propyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile

C32H33IN6 — CID 89365088

About 3-[(2S,3S)-3-[[2-cyano-2-methyl-1-[4-(1H-pyrazol-5-ylamino)phenyl]propyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile

3-[(2S,3S)-3-[[2-cyano-2-methyl-1-[4-(1H-pyrazol-5-ylamino)phenyl]propyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile (PubChem CID 89365088) has the molecular formula C32H33IN6 and a molecular weight of 628.56 g/mol. Its IUPAC name is 3-[(2S,3S)-3-[[2-cyano-2-methyl-1-[4-(1H-pyrazol-5-ylamino)phenyl]propyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(2S,3S)-3-[[2-cyano-2-methyl-1-[4-(1H-pyrazol-5-ylamino)phenyl]propyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile
• PubChem CID: 89365088
• Molecular Formula: C32H33IN6
• Molecular Weight: 628.56 g/mol
• Exact Mass: 628.18
• IUPAC Name: 3-[(2S,3S)-3-[[2-cyano-2-methyl-1-[4-(1H-pyrazol-5-ylamino)phenyl]propyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile
• SMILES: C[C@H](NC(c1ccc(Nc2ccn[nH]2)cc1)C(C)(C)C#N)[C@@H](Cc1ccc(CI)cc1)c1cccc(C#N)c1
• InChI: InChI=1S/C32H33IN6/c1-22(29(27-6-4-5-25(17-27)20-34)18-23-7-9-24(19-33)10-8-23)37-31(32(2,3)21-35)26-11-13-28(14-12-26)38-30-15-16-36-39-30/h4-17,22,29,31,37H,18-19H2,1-3H3,(H2,36,38,39)/t22-,29+,31?/m0/s1
• InChIKey: ZISGCUVYWSZXQL-LYSKEXAKSA-N
• XLogP: 7.56
• TPSA: 100.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.56
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-3-[[2-cyano-2-methyl-1-[4-(1H-pyrazol-5-ylamino)phenyl]propyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile?

The IUPAC name of 3-[(2S,3S)-3-[[2-cyano-2-methyl-1-[4-(1H-pyrazol-5-ylamino)phenyl]propyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile (CID 89365088) is 3-[(2S,3S)-3-[[2-cyano-2-methyl-1-[4-(1H-pyrazol-5-ylamino)phenyl]propyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile.

What is the SMILES notation for 3-[(2S,3S)-3-[[2-cyano-2-methyl-1-[4-(1H-pyrazol-5-ylamino)phenyl]propyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile?

The canonical SMILES for 3-[(2S,3S)-3-[[2-cyano-2-methyl-1-[4-(1H-pyrazol-5-ylamino)phenyl]propyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile is C[C@H](NC(c1ccc(Nc2ccn[nH]2)cc1)C(C)(C)C#N)[C@@H](Cc1ccc(CI)cc1)c1cccc(C#N)c1.

What is the InChIKey of 3-[(2S,3S)-3-[[2-cyano-2-methyl-1-[4-(1H-pyrazol-5-ylamino)phenyl]propyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile?

The InChIKey is ZISGCUVYWSZXQL-LYSKEXAKSA-N. The full InChI is InChI=1S/C32H33IN6/c1-22(29(27-6-4-5-25(17-27)20-34)18-23-7-9-24(19-33)10-8-23)37-31(32(2,3)21-35)26-11-13-28(14-12-26)38-30-15-16-36-39-30/h4-17,22,29,31,37H,18-19H2,1-3H3,(H2,36,38,39)/t22-,29+,31?/m0/s1.

What are the key properties of 3-[(2S,3S)-3-[[2-cyano-2-methyl-1-[4-(1H-pyrazol-5-ylamino)phenyl]propyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile?

3-[(2S,3S)-3-[[2-cyano-2-methyl-1-[4-(1H-pyrazol-5-ylamino)phenyl]propyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile has a molecular weight of 628.56 g/mol, XLogP of 7.56, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3S)-3-[[2-cyano-2-methyl-1-[4-(1H-pyrazol-5-ylamino)phenyl]propyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile is sourced from PubChem (CID 89365088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).