1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one

C₂₀H₂₀ClFN₆O₃ — CID 176510921

About 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one

1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one (PubChem CID 176510921) has the molecular formula C₂₀H₂₀ClFN₆O₃ and a molecular weight of 446.87 g/mol. Its IUPAC name is 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one
• PubChem CID: 176510921
• Molecular Formula: C₂₀H₂₀ClFN₆O₃
• Molecular Weight: 446.87 g/mol
• Exact Mass: 446.13
• IUPAC Name: 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one
• SMILES: COCc1nc2c(F)cc(CC(=O)Cc3cnc4cc(Cl)nn4c3[C@H](C)OC)cn2n1
• InChI: InChI=1S/C20H20ClFN6O3/c1-11(31-3)19-13(8-23-18-7-16(21)25-28(18)19)6-14(29)4-12-5-15(22)20-24-17(10-30-2)26-27(20)9-12/h5,7-9,11H,4,6,10H2,1-3H3/t11-/m0/s1
• InChIKey: VRXCSXOOQQRJRO-NSHDSACASA-N
• XLogP: 2.77
• TPSA: 95.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.87
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one?

The IUPAC name of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one (CID 176510921) is 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one.

What is the SMILES notation for 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one?

The canonical SMILES for 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one is COCc1nc2c(F)cc(CC(=O)Cc3cnc4cc(Cl)nn4c3[C@H](C)OC)cn2n1.

What is the InChIKey of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one?

The InChIKey is VRXCSXOOQQRJRO-NSHDSACASA-N. The full InChI is InChI=1S/C20H20ClFN6O3/c1-11(31-3)19-13(8-23-18-7-16(21)25-28(18)19)6-14(29)4-12-5-15(22)20-24-17(10-30-2)26-27(20)9-12/h5,7-9,11H,4,6,10H2,1-3H3/t11-/m0/s1.

What are the key properties of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one?

1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one has a molecular weight of 446.87 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one is sourced from PubChem (CID 176510921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176510921 — identifiers, structure, computed properties (public domain)

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