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

C29H25FN8OS — CID 136944177

IUPAC1-[5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCCCC7)c6)c(F)c45)nc23)s1
InChIInChI=1S/C29H25FN8OS/c1-16(39)21-5-6-22(40-21)27-26-19(7-8-32-27)34-29(35-26)28-23-20(36-37-28)14-33-25(24(23)30)18-11-17(12-31-13-18)15-38-9-3-2-4-10-38/h5-8,11-14H,2-4,9-10,15H2,1H3,(H,34,35)(H,36,37)
InChIKeyXZGLYMUASCRDIJ-UHFFFAOYSA-N
MW552.64 g/mol
LogP6.01
Rot. Bonds6

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

1-[5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 136944177) has the molecular formula C29H25FN8OS and a molecular weight of 552.64 g/mol. Its IUPAC name is 1-[5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
PubChem CID136944177
Molecular FormulaC29H25FN8OS
Molecular Weight552.64 g/mol
Exact Mass552.19
IUPAC Name1-[5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCCCC7)c6)c(F)c45)nc23)s1
InChIInChI=1S/C29H25FN8OS/c1-16(39)21-5-6-22(40-21)27-26-19(7-8-32-27)34-29(35-26)28-23-20(36-37-28)14-33-25(24(23)30)18-11-17(12-31-13-18)15-38-9-3-2-4-10-38/h5-8,11-14H,2-4,9-10,15H2,1H3,(H,34,35)(H,36,37)
InChIKeyXZGLYMUASCRDIJ-UHFFFAOYSA-N
XLogP6.01
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.64
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (CID 136944177) is 1-[5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCCCC7)c6)c(F)c45)nc23)s1.
What is the InChIKey of 1-[5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The InChIKey is XZGLYMUASCRDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN8OS/c1-16(39)21-5-6-22(40-21)27-26-19(7-8-32-27)34-29(35-26)28-23-20(36-37-28)14-33-25(24(23)30)18-11-17(12-31-13-18)15-38-9-3-2-4-10-38/h5-8,11-14H,2-4,9-10,15H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 1-[5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
1-[5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 552.64 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 136944177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).