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

C29H24FN7O — CID 136943318

IUPAC3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol
SMILESOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C29H24FN7O/c30-20-9-18(10-21(38)11-20)22-4-3-5-24-27(22)34-29(33-24)28-23-12-25(32-15-26(23)35-36-28)19-8-17(13-31-14-19)16-37-6-1-2-7-37/h3-5,8-15,38H,1-2,6-7,16H2,(H,33,34)(H,35,36)
InChIKeyHXPXLAVIDFDTQH-UHFFFAOYSA-N
MW505.56 g/mol
LogP5.67
Rot. Bonds5

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

3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol (PubChem CID 136943318) has the molecular formula C29H24FN7O and a molecular weight of 505.56 g/mol. Its IUPAC name is 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol.

Molecular Properties

Compound Name3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol
PubChem CID136943318
Molecular FormulaC29H24FN7O
Molecular Weight505.56 g/mol
Exact Mass505.20
IUPAC Name3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol
SMILESOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C29H24FN7O/c30-20-9-18(10-21(38)11-20)22-4-3-5-24-27(22)34-29(33-24)28-23-12-25(32-15-26(23)35-36-28)19-8-17(13-31-14-19)16-37-6-1-2-7-37/h3-5,8-15,38H,1-2,6-7,16H2,(H,33,34)(H,35,36)
InChIKeyHXPXLAVIDFDTQH-UHFFFAOYSA-N
XLogP5.67
TPSA106.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.56
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol?
The IUPAC name of 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol (CID 136943318) is 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol.
What is the SMILES notation for 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol?
The canonical SMILES for 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol is Oc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCCC7)c6)cc45)nc23)c1.
What is the InChIKey of 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol?
The InChIKey is HXPXLAVIDFDTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN7O/c30-20-9-18(10-21(38)11-20)22-4-3-5-24-27(22)34-29(33-24)28-23-12-25(32-15-26(23)35-36-28)19-8-17(13-31-14-19)16-37-6-1-2-7-37/h3-5,8-15,38H,1-2,6-7,16H2,(H,33,34)(H,35,36).
What are the key properties of 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol?
3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol has a molecular weight of 505.56 g/mol, XLogP of 5.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol is sourced from PubChem (CID 136943318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).