1-[1-[(2S)-butan-2-yl]-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone

C24H28FN3O4S — CID 163577776

About 1-[1-[(2S)-butan-2-yl]-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone

1-[1-[(2S)-butan-2-yl]-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (PubChem CID 163577776) has the molecular formula C24H28FN3O4S and a molecular weight of 473.57 g/mol. Its IUPAC name is 1-[1-[(2S)-butan-2-yl]-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone.

Molecular Properties

• Compound Name: 1-[1-[(2S)-butan-2-yl]-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
• PubChem CID: 163577776
• Molecular Formula: C24H28FN3O4S
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.18
• IUPAC Name: 1-[1-[(2S)-butan-2-yl]-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
• SMILES: CC[C@H](C)n1nc(-c2cccc(OC(C)F)c2)c2ncc(C(=O)CC3(C)CS(=O)(=O)C3)cc21
• InChI: InChI=1S/C24H28FN3O4S/c1-5-15(2)28-20-10-18(21(29)11-24(4)13-33(30,31)14-24)12-26-23(20)22(27-28)17-7-6-8-19(9-17)32-16(3)25/h6-10,12,15-16H,5,11,13-14H2,1-4H3/t15-,16?/m0/s1
• InChIKey: FXDFUNQBQVKIDD-VYRBHSGPSA-N
• XLogP: 4.77
• TPSA: 91.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S)-butan-2-yl]-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?

The IUPAC name of 1-[1-[(2S)-butan-2-yl]-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (CID 163577776) is 1-[1-[(2S)-butan-2-yl]-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone.

What is the SMILES notation for 1-[1-[(2S)-butan-2-yl]-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?

The canonical SMILES for 1-[1-[(2S)-butan-2-yl]-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is CC[C@H](C)n1nc(-c2cccc(OC(C)F)c2)c2ncc(C(=O)CC3(C)CS(=O)(=O)C3)cc21.

What is the InChIKey of 1-[1-[(2S)-butan-2-yl]-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?

The InChIKey is FXDFUNQBQVKIDD-VYRBHSGPSA-N. The full InChI is InChI=1S/C24H28FN3O4S/c1-5-15(2)28-20-10-18(21(29)11-24(4)13-33(30,31)14-24)12-26-23(20)22(27-28)17-7-6-8-19(9-17)32-16(3)25/h6-10,12,15-16H,5,11,13-14H2,1-4H3/t15-,16?/m0/s1.

What are the key properties of 1-[1-[(2S)-butan-2-yl]-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?

1-[1-[(2S)-butan-2-yl]-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone has a molecular weight of 473.57 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2S)-butan-2-yl]-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is sourced from PubChem (CID 163577776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).