N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-(3-hydroxypropyl)pyrazole-3-carboxamide

C23H28Cl2FN7O3 — CID 167527331

About N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-(3-hydroxypropyl)pyrazole-3-carboxamide

N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-(3-hydroxypropyl)pyrazole-3-carboxamide (PubChem CID 167527331) has the molecular formula C23H28Cl2FN7O3 and a molecular weight of 540.43 g/mol. Its IUPAC name is N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-(3-hydroxypropyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-(3-hydroxypropyl)pyrazole-3-carboxamide
• PubChem CID: 167527331
• Molecular Formula: C23H28Cl2FN7O3
• Molecular Weight: 540.43 g/mol
• Exact Mass: 539.16
• IUPAC Name: N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-(3-hydroxypropyl)pyrazole-3-carboxamide
• SMILES: Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@H](CCCC(Cl)Cl)NC(=O)c2ccnn2CCCO)nc1F
• InChI: InChI=1S/C23H28Cl2FN7O3/c1-13-20(14(2)32-31-13)15-7-8-19(29-21(15)26)30-22(35)16(5-3-6-18(24)25)28-23(36)17-9-10-27-33(17)11-4-12-34/h7-10,16,18,34H,3-6,11-12H2,1-2H3,(H,28,36)(H,31,32)(H,29,30,35)/t16-/m0/s1
• InChIKey: NTIUFHMMEUKFEM-INIZCTEOSA-N
• XLogP: 3.52
• TPSA: 137.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.43
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
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-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-(3-hydroxypropyl)pyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-(3-hydroxypropyl)pyrazole-3-carboxamide (CID 167527331) is N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-(3-hydroxypropyl)pyrazole-3-carboxamide.

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

The canonical SMILES for N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-(3-hydroxypropyl)pyrazole-3-carboxamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@H](CCCC(Cl)Cl)NC(=O)c2ccnn2CCCO)nc1F.

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

The InChIKey is NTIUFHMMEUKFEM-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28Cl2FN7O3/c1-13-20(14(2)32-31-13)15-7-8-19(29-21(15)26)30-22(35)16(5-3-6-18(24)25)28-23(36)17-9-10-27-33(17)11-4-12-34/h7-10,16,18,34H,3-6,11-12H2,1-2H3,(H,28,36)(H,31,32)(H,29,30,35)/t16-/m0/s1.

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

N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-(3-hydroxypropyl)pyrazole-3-carboxamide has a molecular weight of 540.43 g/mol, XLogP of 3.52, 12 rotatable bonds, 4 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-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-2-(3-hydroxypropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 167527331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).