4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine

C36H37FN8O — CID 136937090

IUPAC4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
SMILESFc1cc(OCCN2CCCC2)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C36H37FN8O/c37-28-17-26(18-29(20-28)46-15-14-44-10-4-5-11-44)33-35-32(8-9-39-33)40-36(41-35)34-30-19-25(6-7-31(30)42-43-34)27-16-24(21-38-22-27)23-45-12-2-1-3-13-45/h6-9,16-22H,1-5,10-15,23H2,(H,40,41)(H,42,43)
InChIKeyQSGATLKHXCKFIW-UHFFFAOYSA-N
MW616.75 g/mol
LogP6.83
Rot. Bonds9

About 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine

4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine (PubChem CID 136937090) has the molecular formula C36H37FN8O and a molecular weight of 616.75 g/mol. Its IUPAC name is 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
PubChem CID136937090
Molecular FormulaC36H37FN8O
Molecular Weight616.75 g/mol
Exact Mass616.31
IUPAC Name4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
SMILESFc1cc(OCCN2CCCC2)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C36H37FN8O/c37-28-17-26(18-29(20-28)46-15-14-44-10-4-5-11-44)33-35-32(8-9-39-33)40-36(41-35)34-30-19-25(6-7-31(30)42-43-34)27-16-24(21-38-22-27)23-45-12-2-1-3-13-45/h6-9,16-22H,1-5,10-15,23H2,(H,40,41)(H,42,43)
InChIKeyQSGATLKHXCKFIW-UHFFFAOYSA-N
XLogP6.83
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.75
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine?
The IUPAC name of 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine (CID 136937090) is 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine.
What is the SMILES notation for 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine?
The canonical SMILES for 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine is Fc1cc(OCCN2CCCC2)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)cc45)nc23)c1.
What is the InChIKey of 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine?
The InChIKey is QSGATLKHXCKFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN8O/c37-28-17-26(18-29(20-28)46-15-14-44-10-4-5-11-44)33-35-32(8-9-39-33)40-36(41-35)34-30-19-25(6-7-31(30)42-43-34)27-16-24(21-38-22-27)23-45-12-2-1-3-13-45/h6-9,16-22H,1-5,10-15,23H2,(H,40,41)(H,42,43).
What are the key properties of 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine?
4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine has a molecular weight of 616.75 g/mol, XLogP of 6.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 136937090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).