6-chloro-3-[[(1R)-1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide

C25H21ClF2N4O3 — CID 174166882

About 6-chloro-3-[[(1R)-1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide

6-chloro-3-[[(1R)-1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide (PubChem CID 174166882) has the molecular formula C25H21ClF2N4O3 and a molecular weight of 498.92 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide
• PubChem CID: 174166882
• Molecular Formula: C25H21ClF2N4O3
• Molecular Weight: 498.92 g/mol
• Exact Mass: 498.13
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(N)=NO)c2oc(-c3c(F)cccc3F)c(C)c(=O)c2c1
• InChI: InChI=1S/C25H21ClF2N4O3/c1-11-9-14(13(3)30-18-7-8-19(26)31-21(18)25(29)32-34)24-15(10-11)22(33)12(2)23(35-24)20-16(27)5-4-6-17(20)28/h4-10,13,30,34H,1-3H3,(H2,29,32)/t13-/m1/s1
• InChIKey: RMJRWWMWDLJYBW-CYBMUJFWSA-N
• XLogP: 5.67
• TPSA: 113.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.92
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide (CID 174166882) is 6-chloro-3-[[(1R)-1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(N)=NO)c2oc(-c3c(F)cccc3F)c(C)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide?

The InChIKey is RMJRWWMWDLJYBW-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H21ClF2N4O3/c1-11-9-14(13(3)30-18-7-8-19(26)31-21(18)25(29)32-34)24-15(10-11)22(33)12(2)23(35-24)20-16(27)5-4-6-17(20)28/h4-10,13,30,34H,1-3H3,(H2,29,32)/t13-/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide?

6-chloro-3-[[(1R)-1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide has a molecular weight of 498.92 g/mol, XLogP of 5.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide is sourced from PubChem (CID 174166882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).