1-[5-[2-[5-(5-amino-3-pyridinyl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone

C24H16FN7OS — CID 136942846

IUPAC1-[5-[2-[5-(5-amino-3-pyridinyl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(N)c6)c(F)c45)nc23)s1
InChIInChI=1S/C24H16FN7OS/c1-11(33)17-5-6-18(34-17)14-3-2-4-15-22(14)30-24(29-15)23-19-16(31-32-23)10-28-21(20(19)25)12-7-13(26)9-27-8-12/h2-10H,26H2,1H3,(H,29,30)(H,31,32)
InChIKeyNNVMGXPHWINQDV-UHFFFAOYSA-N
MW469.51 g/mol
LogP5.22
Rot. Bonds4

About 1-[5-[2-[5-(5-amino-3-pyridinyl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone

1-[5-[2-[5-(5-amino-3-pyridinyl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone (PubChem CID 136942846) has the molecular formula C24H16FN7OS and a molecular weight of 469.51 g/mol. Its IUPAC name is 1-[5-[2-[5-(5-amino-3-pyridinyl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-[5-(5-amino-3-pyridinyl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone
PubChem CID136942846
Molecular FormulaC24H16FN7OS
Molecular Weight469.51 g/mol
Exact Mass469.11
IUPAC Name1-[5-[2-[5-(5-amino-3-pyridinyl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(N)c6)c(F)c45)nc23)s1
InChIInChI=1S/C24H16FN7OS/c1-11(33)17-5-6-18(34-17)14-3-2-4-15-22(14)30-24(29-15)23-19-16(31-32-23)10-28-21(20(19)25)12-7-13(26)9-27-8-12/h2-10H,26H2,1H3,(H,29,30)(H,31,32)
InChIKeyNNVMGXPHWINQDV-UHFFFAOYSA-N
XLogP5.22
TPSA126.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[5-[2-[5-(5-amino-3-pyridinyl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-(5-amino-3-pyridinyl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[2-[5-(5-amino-3-pyridinyl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone (CID 136942846) is 1-[5-[2-[5-(5-amino-3-pyridinyl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-[5-(5-amino-3-pyridinyl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-[5-(5-amino-3-pyridinyl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(N)c6)c(F)c45)nc23)s1.
What is the InChIKey of 1-[5-[2-[5-(5-amino-3-pyridinyl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone?
The InChIKey is NNVMGXPHWINQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN7OS/c1-11(33)17-5-6-18(34-17)14-3-2-4-15-22(14)30-24(29-15)23-19-16(31-32-23)10-28-21(20(19)25)12-7-13(26)9-27-8-12/h2-10H,26H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 1-[5-[2-[5-(5-amino-3-pyridinyl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone?
1-[5-[2-[5-(5-amino-3-pyridinyl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone has a molecular weight of 469.51 g/mol, XLogP of 5.22, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[5-(5-amino-3-pyridinyl)-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 136942846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).