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

C28H23FN8OS — CID 136944175

IUPAC1-[5-[2-[4-fluoro-5-[5-(pyrrolidin-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(CN7CCCC7)c6)c(F)c45)nc23)s1
InChIInChI=1S/C28H23FN8OS/c1-15(38)20-4-5-21(39-20)26-25-18(6-7-31-26)33-28(34-25)27-22-19(35-36-27)13-32-24(23(22)29)17-10-16(11-30-12-17)14-37-8-2-3-9-37/h4-7,10-13H,2-3,8-9,14H2,1H3,(H,33,34)(H,35,36)
InChIKeyAGJLWPOUCMFGKD-UHFFFAOYSA-N
MW538.61 g/mol
LogP5.62
Rot. Bonds6

About 1-[5-[2-[4-fluoro-5-[5-(pyrrolidin-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-(pyrrolidin-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 136944175) has the molecular formula C28H23FN8OS and a molecular weight of 538.61 g/mol. Its IUPAC name is 1-[5-[2-[4-fluoro-5-[5-(pyrrolidin-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-(pyrrolidin-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 CID136944175
Molecular FormulaC28H23FN8OS
Molecular Weight538.61 g/mol
Exact Mass538.17
IUPAC Name1-[5-[2-[4-fluoro-5-[5-(pyrrolidin-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(CN7CCCC7)c6)c(F)c45)nc23)s1
InChIInChI=1S/C28H23FN8OS/c1-15(38)20-4-5-21(39-20)26-25-18(6-7-31-26)33-28(34-25)27-22-19(35-36-27)13-32-24(23(22)29)17-10-16(11-30-12-17)14-37-8-2-3-9-37/h4-7,10-13H,2-3,8-9,14H2,1H3,(H,33,34)(H,35,36)
InChIKeyAGJLWPOUCMFGKD-UHFFFAOYSA-N
XLogP5.62
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[5-[2-[4-fluoro-5-[5-(pyrrolidin-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-(pyrrolidin-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-(pyrrolidin-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 136944175) is 1-[5-[2-[4-fluoro-5-[5-(pyrrolidin-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-(pyrrolidin-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-(pyrrolidin-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(CN7CCCC7)c6)c(F)c45)nc23)s1.
What is the InChIKey of 1-[5-[2-[4-fluoro-5-[5-(pyrrolidin-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 AGJLWPOUCMFGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN8OS/c1-15(38)20-4-5-21(39-20)26-25-18(6-7-31-26)33-28(34-25)27-22-19(35-36-27)13-32-24(23(22)29)17-10-16(11-30-12-17)14-37-8-2-3-9-37/h4-7,10-13H,2-3,8-9,14H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 1-[5-[2-[4-fluoro-5-[5-(pyrrolidin-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-(pyrrolidin-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 538.61 g/mol, XLogP of 5.62, 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-(pyrrolidin-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 136944175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).