6-chloro-3-[[(1R)-1-[2-(3-ethynyl-2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxamide

C27H21ClFN3O3 — CID 174170806

About 6-chloro-3-[[(1R)-1-[2-(3-ethynyl-2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxamide

6-chloro-3-[[(1R)-1-[2-(3-ethynyl-2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxamide (PubChem CID 174170806) has the molecular formula C27H21ClFN3O3 and a molecular weight of 489.93 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-(3-ethynyl-2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-(3-ethynyl-2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxamide
• PubChem CID: 174170806
• Molecular Formula: C27H21ClFN3O3
• Molecular Weight: 489.93 g/mol
• Exact Mass: 489.13
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-(3-ethynyl-2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxamide
• SMILES: C#Cc1cccc(-c2oc3c([C@@H](C)Nc4ccc(Cl)nc4C(N)=O)cc(C)cc3c(=O)c2C)c1F
• InChI: InChI=1S/C27H21ClFN3O3/c1-5-16-7-6-8-17(22(16)29)25-14(3)24(33)19-12-13(2)11-18(26(19)35-25)15(4)31-20-9-10-21(28)32-23(20)27(30)34/h1,6-12,15,31H,2-4H3,(H2,30,34)/t15-/m1/s1
• InChIKey: UJLPVMMCJDVMBV-OAHLLOKOSA-N
• XLogP: 5.52
• TPSA: 98.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.93
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-[2-(3-ethynyl-2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-(3-ethynyl-2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxamide (CID 174170806) is 6-chloro-3-[[(1R)-1-[2-(3-ethynyl-2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-(3-ethynyl-2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxamide?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-(3-ethynyl-2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxamide is C#Cc1cccc(-c2oc3c([C@@H](C)Nc4ccc(Cl)nc4C(N)=O)cc(C)cc3c(=O)c2C)c1F.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-(3-ethynyl-2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxamide?

The InChIKey is UJLPVMMCJDVMBV-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H21ClFN3O3/c1-5-16-7-6-8-17(22(16)29)25-14(3)24(33)19-12-13(2)11-18(26(19)35-25)15(4)31-20-9-10-21(28)32-23(20)27(30)34/h1,6-12,15,31H,2-4H3,(H2,30,34)/t15-/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[2-(3-ethynyl-2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxamide?

6-chloro-3-[[(1R)-1-[2-(3-ethynyl-2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxamide has a molecular weight of 489.93 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[2-(3-ethynyl-2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 174170806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).