3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-(4,4-difluorocyclohexyl)-1-hydroxyurea

C21H20ClF4N7O2 — CID 46216675

About 3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-(4,4-difluorocyclohexyl)-1-hydroxyurea

3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-(4,4-difluorocyclohexyl)-1-hydroxyurea (PubChem CID 46216675) has the molecular formula C21H20ClF4N7O2 and a molecular weight of 513.88 g/mol. Its IUPAC name is 3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-(4,4-difluorocyclohexyl)-1-hydroxyurea.

Molecular Properties

• Compound Name: 3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-(4,4-difluorocyclohexyl)-1-hydroxyurea
• PubChem CID: 46216675
• Molecular Formula: C21H20ClF4N7O2
• Molecular Weight: 513.88 g/mol
• Exact Mass: 513.13
• IUPAC Name: 3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-(4,4-difluorocyclohexyl)-1-hydroxyurea
• SMILES: Cn1nnc(-c2c(F)cc(Cl)cc2-c2cnc(CNC(=O)N(O)C3CCC(F)(F)CC3)c(F)c2)n1
• InChI: InChI=1S/C21H20ClF4N7O2/c1-32-30-19(29-31-32)18-14(7-12(22)8-16(18)24)11-6-15(23)17(27-9-11)10-28-20(34)33(35)13-2-4-21(25,26)5-3-13/h6-9,13,35H,2-5,10H2,1H3,(H,28,34)
• InChIKey: RNQBAXJIHWGMKD-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 109.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.88
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-(4,4-difluorocyclohexyl)-1-hydroxyurea?

The IUPAC name of 3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-(4,4-difluorocyclohexyl)-1-hydroxyurea (CID 46216675) is 3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-(4,4-difluorocyclohexyl)-1-hydroxyurea.

What is the SMILES notation for 3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-(4,4-difluorocyclohexyl)-1-hydroxyurea?

The canonical SMILES for 3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-(4,4-difluorocyclohexyl)-1-hydroxyurea is Cn1nnc(-c2c(F)cc(Cl)cc2-c2cnc(CNC(=O)N(O)C3CCC(F)(F)CC3)c(F)c2)n1.

What is the InChIKey of 3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-(4,4-difluorocyclohexyl)-1-hydroxyurea?

The InChIKey is RNQBAXJIHWGMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF4N7O2/c1-32-30-19(29-31-32)18-14(7-12(22)8-16(18)24)11-6-15(23)17(27-9-11)10-28-20(34)33(35)13-2-4-21(25,26)5-3-13/h6-9,13,35H,2-5,10H2,1H3,(H,28,34).

What are the key properties of 3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-(4,4-difluorocyclohexyl)-1-hydroxyurea?

3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-(4,4-difluorocyclohexyl)-1-hydroxyurea has a molecular weight of 513.88 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-(4,4-difluorocyclohexyl)-1-hydroxyurea is sourced from PubChem (CID 46216675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).