1-[5-[2-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone

C29H24FN7OS — CID 136935889

IUPAC1-[5-[2-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2nccc3[nH]c(-c4[nH]nc5c(F)cc(-c6cncc(CN7CCCC7)c6)cc45)nc23)s1
InChIInChI=1S/C29H24FN7OS/c1-16(38)23-4-5-24(39-23)28-27-22(6-7-32-28)33-29(34-27)26-20-11-18(12-21(30)25(20)35-36-26)19-10-17(13-31-14-19)15-37-8-2-3-9-37/h4-7,10-14H,2-3,8-9,15H2,1H3,(H,33,34)(H,35,36)
InChIKeyGABHKGDLOBCYGT-UHFFFAOYSA-N
MW537.62 g/mol
LogP6.23
Rot. Bonds6

About 1-[5-[2-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone

1-[5-[2-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 136935889) has the molecular formula C29H24FN7OS and a molecular weight of 537.62 g/mol. Its IUPAC name is 1-[5-[2-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
PubChem CID136935889
Molecular FormulaC29H24FN7OS
Molecular Weight537.62 g/mol
Exact Mass537.17
IUPAC Name1-[5-[2-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2nccc3[nH]c(-c4[nH]nc5c(F)cc(-c6cncc(CN7CCCC7)c6)cc45)nc23)s1
InChIInChI=1S/C29H24FN7OS/c1-16(38)23-4-5-24(39-23)28-27-22(6-7-32-28)33-29(34-27)26-20-11-18(12-21(30)25(20)35-36-26)19-10-17(13-31-14-19)15-37-8-2-3-9-37/h4-7,10-14H,2-3,8-9,15H2,1H3,(H,33,34)(H,35,36)
InChIKeyGABHKGDLOBCYGT-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-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-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-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[2-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (CID 136935889) is 1-[5-[2-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2nccc3[nH]c(-c4[nH]nc5c(F)cc(-c6cncc(CN7CCCC7)c6)cc45)nc23)s1.
What is the InChIKey of 1-[5-[2-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The InChIKey is GABHKGDLOBCYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN7OS/c1-16(38)23-4-5-24(39-23)28-27-22(6-7-32-28)33-29(34-27)26-20-11-18(12-21(30)25(20)35-36-26)19-10-17(13-31-14-19)15-37-8-2-3-9-37/h4-7,10-14H,2-3,8-9,15H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 1-[5-[2-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
1-[5-[2-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-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-[7-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 136935889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).