N-[6-chloro-4-(1-hydroxy-2,2-dimethylpropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide

C22H21ClF3N5O2 — CID 118064189

About N-[6-chloro-4-(1-hydroxy-2,2-dimethylpropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide

N-[6-chloro-4-(1-hydroxy-2,2-dimethylpropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide (PubChem CID 118064189) has the molecular formula C22H21ClF3N5O2 and a molecular weight of 479.89 g/mol. Its IUPAC name is N-[6-chloro-4-(1-hydroxy-2,2-dimethylpropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-chloro-4-(1-hydroxy-2,2-dimethylpropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
• PubChem CID: 118064189
• Molecular Formula: C22H21ClF3N5O2
• Molecular Weight: 479.89 g/mol
• Exact Mass: 479.13
• IUPAC Name: N-[6-chloro-4-(1-hydroxy-2,2-dimethylpropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
• SMILES: CC(C)(C)C(O)c1cc(Cl)ncc1NC(=O)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1
• InChI: InChI=1S/C22H21ClF3N5O2/c1-21(2,3)19(32)14-9-16(23)28-11-15(14)30-20(33)12-6-7-27-18(8-12)31-17-5-4-13(10-29-17)22(24,25)26/h4-11,19,32H,1-3H3,(H,30,33)(H,27,29,31)
• InChIKey: WZBIBZFDLGBWEX-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 100.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.89
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-4-(1-hydroxy-2,2-dimethylpropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?

The IUPAC name of N-[6-chloro-4-(1-hydroxy-2,2-dimethylpropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide (CID 118064189) is N-[6-chloro-4-(1-hydroxy-2,2-dimethylpropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide.

What is the SMILES notation for N-[6-chloro-4-(1-hydroxy-2,2-dimethylpropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?

The canonical SMILES for N-[6-chloro-4-(1-hydroxy-2,2-dimethylpropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide is CC(C)(C)C(O)c1cc(Cl)ncc1NC(=O)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1.

What is the InChIKey of N-[6-chloro-4-(1-hydroxy-2,2-dimethylpropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?

The InChIKey is WZBIBZFDLGBWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5O2/c1-21(2,3)19(32)14-9-16(23)28-11-15(14)30-20(33)12-6-7-27-18(8-12)31-17-5-4-13(10-29-17)22(24,25)26/h4-11,19,32H,1-3H3,(H,30,33)(H,27,29,31).

What are the key properties of N-[6-chloro-4-(1-hydroxy-2,2-dimethylpropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?

N-[6-chloro-4-(1-hydroxy-2,2-dimethylpropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide has a molecular weight of 479.89 g/mol, XLogP of 5.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-chloro-4-(1-hydroxy-2,2-dimethylpropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide is sourced from PubChem (CID 118064189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).