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

C31H28FN7O — CID 136938336

IUPAC4-(3-fluoro-5-methoxyphenyl)-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
SMILESCOc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C31H28FN7O/c1-40-24-13-21(12-23(32)15-24)28-30-27(7-8-34-28)35-31(36-30)29-25-14-20(5-6-26(25)37-38-29)22-11-19(16-33-17-22)18-39-9-3-2-4-10-39/h5-8,11-17H,2-4,9-10,18H2,1H3,(H,35,36)(H,37,38)
InChIKeyGBJKPGIPTYIFPQ-UHFFFAOYSA-N
MW533.61 g/mol
LogP6.36
Rot. Bonds6

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

4-(3-fluoro-5-methoxyphenyl)-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine (PubChem CID 136938336) has the molecular formula C31H28FN7O and a molecular weight of 533.61 g/mol. Its IUPAC name is 4-(3-fluoro-5-methoxyphenyl)-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-methoxyphenyl)-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
PubChem CID136938336
Molecular FormulaC31H28FN7O
Molecular Weight533.61 g/mol
Exact Mass533.23
IUPAC Name4-(3-fluoro-5-methoxyphenyl)-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
SMILESCOc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C31H28FN7O/c1-40-24-13-21(12-23(32)15-24)28-30-27(7-8-34-28)35-31(36-30)29-25-14-20(5-6-26(25)37-38-29)22-11-19(16-33-17-22)18-39-9-3-2-4-10-39/h5-8,11-17H,2-4,9-10,18H2,1H3,(H,35,36)(H,37,38)
InChIKeyGBJKPGIPTYIFPQ-UHFFFAOYSA-N
XLogP6.36
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-methoxyphenyl)-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-methoxyphenyl)-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine (CID 136938336) is 4-(3-fluoro-5-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine is COc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)cc45)nc23)c1.
What is the InChIKey of 4-(3-fluoro-5-methoxyphenyl)-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine?
The InChIKey is GBJKPGIPTYIFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN7O/c1-40-24-13-21(12-23(32)15-24)28-30-27(7-8-34-28)35-31(36-30)29-25-14-20(5-6-26(25)37-38-29)22-11-19(16-33-17-22)18-39-9-3-2-4-10-39/h5-8,11-17H,2-4,9-10,18H2,1H3,(H,35,36)(H,37,38).
What are the key properties of 4-(3-fluoro-5-methoxyphenyl)-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine?
4-(3-fluoro-5-methoxyphenyl)-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine has a molecular weight of 533.61 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-methoxyphenyl)-2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 136938336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).