1-[3-[7-acetyl-4-amino-3-(4-fluoro-7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C25H24FN5O3S — CID 175459081

About 1-[3-[7-acetyl-4-amino-3-(4-fluoro-7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[7-acetyl-4-amino-3-(4-fluoro-7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 175459081) has the molecular formula C25H24FN5O3S and a molecular weight of 493.56 g/mol. Its IUPAC name is 1-[3-[7-acetyl-4-amino-3-(4-fluoro-7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[7-acetyl-4-amino-3-(4-fluoro-7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 175459081
• Molecular Formula: C25H24FN5O3S
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.16
• IUPAC Name: 1-[3-[7-acetyl-4-amino-3-(4-fluoro-7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(n2nc(-c3cc4c(F)c(C)cc(OC)c4s3)c3c(N)ncc(C(C)=O)c32)C1
• InChI: InChI=1S/C25H24FN5O3S/c1-5-19(33)30-7-6-14(11-30)31-23-16(13(3)32)10-28-25(27)20(23)22(29-31)18-9-15-21(26)12(2)8-17(34-4)24(15)35-18/h5,8-10,14H,1,6-7,11H2,2-4H3,(H2,27,28)
• InChIKey: KGXYYVSDAGMJBG-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 103.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-acetyl-4-amino-3-(4-fluoro-7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[7-acetyl-4-amino-3-(4-fluoro-7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 175459081) is 1-[3-[7-acetyl-4-amino-3-(4-fluoro-7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[7-acetyl-4-amino-3-(4-fluoro-7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[7-acetyl-4-amino-3-(4-fluoro-7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(-c3cc4c(F)c(C)cc(OC)c4s3)c3c(N)ncc(C(C)=O)c32)C1.

What is the InChIKey of 1-[3-[7-acetyl-4-amino-3-(4-fluoro-7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is KGXYYVSDAGMJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3S/c1-5-19(33)30-7-6-14(11-30)31-23-16(13(3)32)10-28-25(27)20(23)22(29-31)18-9-15-21(26)12(2)8-17(34-4)24(15)35-18/h5,8-10,14H,1,6-7,11H2,2-4H3,(H2,27,28).

What are the key properties of 1-[3-[7-acetyl-4-amino-3-(4-fluoro-7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[7-acetyl-4-amino-3-(4-fluoro-7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 493.56 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-acetyl-4-amino-3-(4-fluoro-7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175459081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).