3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine

C30H26FN7O — CID 136946128

IUPAC3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
SMILESCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C30H26FN7O/c1-39-22-11-19(10-21(31)12-22)23-5-4-6-25-28(23)35-30(34-25)29-24-13-26(33-16-27(24)36-37-29)20-9-18(14-32-15-20)17-38-7-2-3-8-38/h4-6,9-16H,2-3,7-8,17H2,1H3,(H,34,35)(H,36,37)
InChIKeyHFHVBFKUVJBBBC-UHFFFAOYSA-N
MW519.58 g/mol
LogP5.97
Rot. Bonds6

About 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine

3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine (PubChem CID 136946128) has the molecular formula C30H26FN7O and a molecular weight of 519.58 g/mol. Its IUPAC name is 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
PubChem CID136946128
Molecular FormulaC30H26FN7O
Molecular Weight519.58 g/mol
Exact Mass519.22
IUPAC Name3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
SMILESCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C30H26FN7O/c1-39-22-11-19(10-21(31)12-22)23-5-4-6-25-28(23)35-30(34-25)29-24-13-26(33-16-27(24)36-37-29)20-9-18(14-32-15-20)17-38-7-2-3-8-38/h4-6,9-16H,2-3,7-8,17H2,1H3,(H,34,35)(H,36,37)
InChIKeyHFHVBFKUVJBBBC-UHFFFAOYSA-N
XLogP5.97
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine (CID 136946128) is 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine is COc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCCC7)c6)cc45)nc23)c1.
What is the InChIKey of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is HFHVBFKUVJBBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN7O/c1-39-22-11-19(10-21(31)12-22)23-5-4-6-25-28(23)35-30(34-25)29-24-13-26(33-16-27(24)36-37-29)20-9-18(14-32-15-20)17-38-7-2-3-8-38/h4-6,9-16H,2-3,7-8,17H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?
3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 519.58 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 136946128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).