N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide

C22H25Cl2FN6O3 — CID 167527443

About N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide

N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide (PubChem CID 167527443) has the molecular formula C22H25Cl2FN6O3 and a molecular weight of 511.39 g/mol. Its IUPAC name is N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide
• PubChem CID: 167527443
• Molecular Formula: C22H25Cl2FN6O3
• Molecular Weight: 511.39 g/mol
• Exact Mass: 510.13
• IUPAC Name: N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide
• SMILES: CCn1nccc1C(=O)N[C@@H](CCCC(Cl)Cl)C(=O)Nc1ccc(-c2c(C)noc2C)c(F)n1
• InChI: InChI=1S/C22H25Cl2FN6O3/c1-4-31-16(10-11-26-31)22(33)27-15(6-5-7-17(23)24)21(32)29-18-9-8-14(20(25)28-18)19-12(2)30-34-13(19)3/h8-11,15,17H,4-7H2,1-3H3,(H,27,33)(H,28,29,32)/t15-/m0/s1
• InChIKey: LMDQLCXBJDRNGL-HNNXBMFYSA-N
• XLogP: 4.42
• TPSA: 114.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.39
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide (CID 167527443) is N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@@H](CCCC(Cl)Cl)C(=O)Nc1ccc(-c2c(C)noc2C)c(F)n1.

What is the InChIKey of N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide?

The InChIKey is LMDQLCXBJDRNGL-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25Cl2FN6O3/c1-4-31-16(10-11-26-31)22(33)27-15(6-5-7-17(23)24)21(32)29-18-9-8-14(20(25)28-18)19-12(2)30-34-13(19)3/h8-11,15,17H,4-7H2,1-3H3,(H,27,33)(H,28,29,32)/t15-/m0/s1.

What are the key properties of N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide?

N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 511.39 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 167527443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).