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

C30H26FN7OS — CID 136936716

IUPAC1-[5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)c(F)c45)nc23)s1
InChIInChI=1S/C30H26FN7OS/c1-17(39)23-7-8-24(40-23)28-27-22(9-10-33-28)34-30(35-27)29-25-21(36-37-29)6-5-20(26(25)31)19-13-18(14-32-15-19)16-38-11-3-2-4-12-38/h5-10,13-15H,2-4,11-12,16H2,1H3,(H,34,35)(H,36,37)
InChIKeyCJOODOJALZTQDG-UHFFFAOYSA-N
MW551.65 g/mol
LogP6.62
Rot. Bonds6

About 1-[5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-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-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 136936716) has the molecular formula C30H26FN7OS and a molecular weight of 551.65 g/mol. Its IUPAC name is 1-[5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-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-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
PubChem CID136936716
Molecular FormulaC30H26FN7OS
Molecular Weight551.65 g/mol
Exact Mass551.19
IUPAC Name1-[5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)c(F)c45)nc23)s1
InChIInChI=1S/C30H26FN7OS/c1-17(39)23-7-8-24(40-23)28-27-22(9-10-33-28)34-30(35-27)29-25-21(36-37-29)6-5-20(26(25)31)19-13-18(14-32-15-19)16-38-11-3-2-4-12-38/h5-10,13-15H,2-4,11-12,16H2,1H3,(H,34,35)(H,36,37)
InChIKeyCJOODOJALZTQDG-UHFFFAOYSA-N
XLogP6.62
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-indazol-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-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (CID 136936716) is 1-[5-[2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-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-indazol-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-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-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-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The InChIKey is CJOODOJALZTQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN7OS/c1-17(39)23-7-8-24(40-23)28-27-22(9-10-33-28)34-30(35-27)29-25-21(36-37-29)6-5-20(26(25)31)19-13-18(14-32-15-19)16-38-11-3-2-4-12-38/h5-10,13-15H,2-4,11-12,16H2,1H3,(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-indazol-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-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 551.65 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 136936716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).