3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol

C29H22F3N7O — CID 136943321

IUPAC3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol
SMILESOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)c1
InChIInChI=1S/C29H22F3N7O/c30-19-7-17(8-20(40)9-19)21-2-1-3-23-26(21)36-28(35-23)27-22-10-24(34-13-25(22)37-38-27)18-6-16(11-33-12-18)14-39-5-4-29(31,32)15-39/h1-3,6-13,40H,4-5,14-15H2,(H,35,36)(H,37,38)
InChIKeyMYQCAHMTWTYUJZ-UHFFFAOYSA-N
MW541.54 g/mol
LogP5.92
Rot. Bonds5

About 3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol

3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol (PubChem CID 136943321) has the molecular formula C29H22F3N7O and a molecular weight of 541.54 g/mol. Its IUPAC name is 3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol
PubChem CID136943321
Molecular FormulaC29H22F3N7O
Molecular Weight541.54 g/mol
Exact Mass541.18
IUPAC Name3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol
SMILESOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)c1
InChIInChI=1S/C29H22F3N7O/c30-19-7-17(8-20(40)9-19)21-2-1-3-23-26(21)36-28(35-23)27-22-10-24(34-13-25(22)37-38-27)18-6-16(11-33-12-18)14-39-5-4-29(31,32)15-39/h1-3,6-13,40H,4-5,14-15H2,(H,35,36)(H,37,38)
InChIKeyMYQCAHMTWTYUJZ-UHFFFAOYSA-N
XLogP5.92
TPSA106.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.54
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol?
The IUPAC name of 3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol (CID 136943321) is 3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol.
What is the SMILES notation for 3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol?
The canonical SMILES for 3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol is Oc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)c1.
What is the InChIKey of 3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol?
The InChIKey is MYQCAHMTWTYUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N7O/c30-19-7-17(8-20(40)9-19)21-2-1-3-23-26(21)36-28(35-23)27-22-10-24(34-13-25(22)37-38-27)18-6-16(11-33-12-18)14-39-5-4-29(31,32)15-39/h1-3,6-13,40H,4-5,14-15H2,(H,35,36)(H,37,38).
What are the key properties of 3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol?
3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol has a molecular weight of 541.54 g/mol, XLogP of 5.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol is sourced from PubChem (CID 136943321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).