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

C29H24FN7OS — CID 136936715

IUPAC1-[5-[2-[4-fluoro-5-[5-(pyrrolidin-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(CN7CCCC7)c6)c(F)c45)nc23)s1
InChIInChI=1S/C29H24FN7OS/c1-16(38)22-6-7-23(39-22)27-26-21(8-9-32-27)33-29(34-26)28-24-20(35-36-28)5-4-19(25(24)30)18-12-17(13-31-14-18)15-37-10-2-3-11-37/h4-9,12-14H,2-3,10-11,15H2,1H3,(H,33,34)(H,35,36)
InChIKeyKIQKZPJOEMHVDE-UHFFFAOYSA-N
MW537.62 g/mol
LogP6.23
Rot. Bonds6

About 1-[5-[2-[4-fluoro-5-[5-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 136936715) has the molecular formula C29H24FN7OS and a molecular weight of 537.62 g/mol. Its IUPAC name is 1-[5-[2-[4-fluoro-5-[5-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
PubChem CID136936715
Molecular FormulaC29H24FN7OS
Molecular Weight537.62 g/mol
Exact Mass537.17
IUPAC Name1-[5-[2-[4-fluoro-5-[5-(pyrrolidin-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(CN7CCCC7)c6)c(F)c45)nc23)s1
InChIInChI=1S/C29H24FN7OS/c1-16(38)22-6-7-23(39-22)27-26-21(8-9-32-27)33-29(34-26)28-24-20(35-36-28)5-4-19(25(24)30)18-12-17(13-31-14-18)15-37-10-2-3-11-37/h4-9,12-14H,2-3,10-11,15H2,1H3,(H,33,34)(H,35,36)
InChIKeyKIQKZPJOEMHVDE-UHFFFAOYSA-N
XLogP6.23
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[5-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-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-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-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (CID 136936715) is 1-[5-[2-[4-fluoro-5-[5-(pyrrolidin-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-(pyrrolidin-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-(pyrrolidin-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(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-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The InChIKey is KIQKZPJOEMHVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN7OS/c1-16(38)22-6-7-23(39-22)27-26-21(8-9-32-27)33-29(34-26)28-24-20(35-36-28)5-4-19(25(24)30)18-12-17(13-31-14-18)15-37-10-2-3-11-37/h4-9,12-14H,2-3,10-11,15H2,1H3,(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-indazol-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-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 537.62 g/mol, XLogP of 6.23, 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-(pyrrolidin-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 136936715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).