(1S)-1-[(3R)-3-(benzylamino)-1-[4-(chloromethyl)-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol

C28H30ClF4N3O2 — CID 176722402

About (1S)-1-[(3R)-3-(benzylamino)-1-[4-(chloromethyl)-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol

(1S)-1-[(3R)-3-(benzylamino)-1-[4-(chloromethyl)-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol (PubChem CID 176722402) has the molecular formula C28H30ClF4N3O2 and a molecular weight of 552.01 g/mol. Its IUPAC name is (1S)-1-[(3R)-3-(benzylamino)-1-[4-(chloromethyl)-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol.

Molecular Properties

• Compound Name: (1S)-1-[(3R)-3-(benzylamino)-1-[4-(chloromethyl)-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol
• PubChem CID: 176722402
• Molecular Formula: C28H30ClF4N3O2
• Molecular Weight: 552.01 g/mol
• Exact Mass: 551.20
• IUPAC Name: (1S)-1-[(3R)-3-(benzylamino)-1-[4-(chloromethyl)-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol
• SMILES: COc1c(F)cc(-c2cc(CCl)c(N3CCCC[C@](NCc4ccccc4)([C@H](O)C(F)F)C3)cn2)cc1F
• InChI: InChI=1S/C28H30ClF4N3O2/c1-38-25-21(30)11-19(12-22(25)31)23-13-20(14-29)24(16-34-23)36-10-6-5-9-28(17-36,26(37)27(32)33)35-15-18-7-3-2-4-8-18/h2-4,7-8,11-13,16,26-27,35,37H,5-6,9-10,14-15,17H2,1H3/t26-,28-/m1/s1
• InChIKey: UCCMICBFLYTPAQ-IXCJQBJRSA-N
• XLogP: 5.92
• TPSA: 57.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.01
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3R)-3-(benzylamino)-1-[4-(chloromethyl)-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol?

The IUPAC name of (1S)-1-[(3R)-3-(benzylamino)-1-[4-(chloromethyl)-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol (CID 176722402) is (1S)-1-[(3R)-3-(benzylamino)-1-[4-(chloromethyl)-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol.

What is the SMILES notation for (1S)-1-[(3R)-3-(benzylamino)-1-[4-(chloromethyl)-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol?

The canonical SMILES for (1S)-1-[(3R)-3-(benzylamino)-1-[4-(chloromethyl)-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol is COc1c(F)cc(-c2cc(CCl)c(N3CCCC[C@](NCc4ccccc4)([C@H](O)C(F)F)C3)cn2)cc1F.

What is the InChIKey of (1S)-1-[(3R)-3-(benzylamino)-1-[4-(chloromethyl)-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol?

The InChIKey is UCCMICBFLYTPAQ-IXCJQBJRSA-N. The full InChI is InChI=1S/C28H30ClF4N3O2/c1-38-25-21(30)11-19(12-22(25)31)23-13-20(14-29)24(16-34-23)36-10-6-5-9-28(17-36,26(37)27(32)33)35-15-18-7-3-2-4-8-18/h2-4,7-8,11-13,16,26-27,35,37H,5-6,9-10,14-15,17H2,1H3/t26-,28-/m1/s1.

What are the key properties of (1S)-1-[(3R)-3-(benzylamino)-1-[4-(chloromethyl)-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol?

(1S)-1-[(3R)-3-(benzylamino)-1-[4-(chloromethyl)-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol has a molecular weight of 552.01 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(3R)-3-(benzylamino)-1-[4-(chloromethyl)-6-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol is sourced from PubChem (CID 176722402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).