3-[6-chloro-3-[[(1R)-1-[2-[1-(1,1-difluoroethyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

C25H21ClF2N6O4 — CID 174170741

About 3-[6-chloro-3-[[(1R)-1-[2-[1-(1,1-difluoroethyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

3-[6-chloro-3-[[(1R)-1-[2-[1-(1,1-difluoroethyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 174170741) has the molecular formula C25H21ClF2N6O4 and a molecular weight of 542.93 g/mol. Its IUPAC name is 3-[6-chloro-3-[[(1R)-1-[2-[1-(1,1-difluoroethyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[6-chloro-3-[[(1R)-1-[2-[1-(1,1-difluoroethyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 174170741
• Molecular Formula: C25H21ClF2N6O4
• Molecular Weight: 542.93 g/mol
• Exact Mass: 542.13
• IUPAC Name: 3-[6-chloro-3-[[(1R)-1-[2-[1-(1,1-difluoroethyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2oc(-c3cnn(C(C)(F)F)c3)c(C)c(=O)c2c1
• InChI: InChI=1S/C25H21ClF2N6O4/c1-11-7-15(13(3)30-17-5-6-18(26)31-19(17)23-32-24(36)38-33-23)22-16(8-11)20(35)12(2)21(37-22)14-9-29-34(10-14)25(4,27)28/h5-10,13,30H,1-4H3,(H,32,33,36)/t13-/m1/s1
• InChIKey: GZQQDYIZJBDLOS-CYBMUJFWSA-N
• XLogP: 5.41
• TPSA: 131.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.93
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
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 3-[6-chloro-3-[[(1R)-1-[2-[1-(1,1-difluoroethyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[6-chloro-3-[[(1R)-1-[2-[1-(1,1-difluoroethyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (CID 174170741) is 3-[6-chloro-3-[[(1R)-1-[2-[1-(1,1-difluoroethyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[6-chloro-3-[[(1R)-1-[2-[1-(1,1-difluoroethyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[6-chloro-3-[[(1R)-1-[2-[1-(1,1-difluoroethyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2oc(-c3cnn(C(C)(F)F)c3)c(C)c(=O)c2c1.

What is the InChIKey of 3-[6-chloro-3-[[(1R)-1-[2-[1-(1,1-difluoroethyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is GZQQDYIZJBDLOS-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H21ClF2N6O4/c1-11-7-15(13(3)30-17-5-6-18(26)31-19(17)23-32-24(36)38-33-23)22-16(8-11)20(35)12(2)21(37-22)14-9-29-34(10-14)25(4,27)28/h5-10,13,30H,1-4H3,(H,32,33,36)/t13-/m1/s1.

What are the key properties of 3-[6-chloro-3-[[(1R)-1-[2-[1-(1,1-difluoroethyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

3-[6-chloro-3-[[(1R)-1-[2-[1-(1,1-difluoroethyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 542.93 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-chloro-3-[[(1R)-1-[2-[1-(1,1-difluoroethyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 174170741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).