6-chloro-3-[[(1R)-1-[6-methyl-2-(1-methylpyrazol-4-yl)-3-(1,3-oxazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carbonitrile

C25H19ClN6O3 — CID 170422038

About 6-chloro-3-[[(1R)-1-[6-methyl-2-(1-methylpyrazol-4-yl)-3-(1,3-oxazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carbonitrile

6-chloro-3-[[(1R)-1-[6-methyl-2-(1-methylpyrazol-4-yl)-3-(1,3-oxazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carbonitrile (PubChem CID 170422038) has the molecular formula C25H19ClN6O3 and a molecular weight of 486.92 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[6-methyl-2-(1-methylpyrazol-4-yl)-3-(1,3-oxazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[6-methyl-2-(1-methylpyrazol-4-yl)-3-(1,3-oxazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carbonitrile
• PubChem CID: 170422038
• Molecular Formula: C25H19ClN6O3
• Molecular Weight: 486.92 g/mol
• Exact Mass: 486.12
• IUPAC Name: 6-chloro-3-[[(1R)-1-[6-methyl-2-(1-methylpyrazol-4-yl)-3-(1,3-oxazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carbonitrile
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C#N)c2oc(-c3cnn(C)c3)c(-c3cocn3)c(=O)c2c1
• InChI: InChI=1S/C25H19ClN6O3/c1-13-6-16(14(2)30-18-4-5-21(26)31-19(18)8-27)25-17(7-13)23(33)22(20-11-34-12-28-20)24(35-25)15-9-29-32(3)10-15/h4-7,9-12,14,30H,1-3H3/t14-/m1/s1
• InChIKey: BXDZVUFUQCLRBJ-CQSZACIVSA-N
• XLogP: 5.25
• TPSA: 122.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.92
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-[6-methyl-2-(1-methylpyrazol-4-yl)-3-(1,3-oxazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carbonitrile?

The IUPAC name of 6-chloro-3-[[(1R)-1-[6-methyl-2-(1-methylpyrazol-4-yl)-3-(1,3-oxazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carbonitrile (CID 170422038) is 6-chloro-3-[[(1R)-1-[6-methyl-2-(1-methylpyrazol-4-yl)-3-(1,3-oxazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carbonitrile.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[6-methyl-2-(1-methylpyrazol-4-yl)-3-(1,3-oxazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carbonitrile?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[6-methyl-2-(1-methylpyrazol-4-yl)-3-(1,3-oxazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carbonitrile is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C#N)c2oc(-c3cnn(C)c3)c(-c3cocn3)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[6-methyl-2-(1-methylpyrazol-4-yl)-3-(1,3-oxazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carbonitrile?

The InChIKey is BXDZVUFUQCLRBJ-CQSZACIVSA-N. The full InChI is InChI=1S/C25H19ClN6O3/c1-13-6-16(14(2)30-18-4-5-21(26)31-19(18)8-27)25-17(7-13)23(33)22(20-11-34-12-28-20)24(35-25)15-9-29-32(3)10-15/h4-7,9-12,14,30H,1-3H3/t14-/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[6-methyl-2-(1-methylpyrazol-4-yl)-3-(1,3-oxazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carbonitrile?

6-chloro-3-[[(1R)-1-[6-methyl-2-(1-methylpyrazol-4-yl)-3-(1,3-oxazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carbonitrile has a molecular weight of 486.92 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[6-methyl-2-(1-methylpyrazol-4-yl)-3-(1,3-oxazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 170422038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).