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

C27H22FN7O — CID 136942759

IUPAC4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
SMILESFc1c(-c2cncc(CN3CCCC3)c2)ncc2[nH]nc(-c3nc4c(-c5ccoc5)cccc4[nH]3)c12
InChIInChI=1S/C27H22FN7O/c28-23-22-21(13-30-24(23)18-10-16(11-29-12-18)14-35-7-1-2-8-35)33-34-26(22)27-31-20-5-3-4-19(25(20)32-27)17-6-9-36-15-17/h3-6,9-13,15H,1-2,7-8,14H2,(H,31,32)(H,33,34)
InChIKeyVANHNZDPCTVOAF-UHFFFAOYSA-N
MW479.52 g/mol
LogP5.56
Rot. Bonds5

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

4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine (PubChem CID 136942759) has the molecular formula C27H22FN7O and a molecular weight of 479.52 g/mol. Its IUPAC name is 4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
PubChem CID136942759
Molecular FormulaC27H22FN7O
Molecular Weight479.52 g/mol
Exact Mass479.19
IUPAC Name4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
SMILESFc1c(-c2cncc(CN3CCCC3)c2)ncc2[nH]nc(-c3nc4c(-c5ccoc5)cccc4[nH]3)c12
InChIInChI=1S/C27H22FN7O/c28-23-22-21(13-30-24(23)18-10-16(11-29-12-18)14-35-7-1-2-8-35)33-34-26(22)27-31-20-5-3-4-19(25(20)32-27)17-6-9-36-15-17/h3-6,9-13,15H,1-2,7-8,14H2,(H,31,32)(H,33,34)
InChIKeyVANHNZDPCTVOAF-UHFFFAOYSA-N
XLogP5.56
TPSA99.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine (CID 136942759) is 4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine is Fc1c(-c2cncc(CN3CCCC3)c2)ncc2[nH]nc(-c3nc4c(-c5ccoc5)cccc4[nH]3)c12.
What is the InChIKey of 4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is VANHNZDPCTVOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7O/c28-23-22-21(13-30-24(23)18-10-16(11-29-12-18)14-35-7-1-2-8-35)33-34-26(22)27-31-20-5-3-4-19(25(20)32-27)17-6-9-36-15-17/h3-6,9-13,15H,1-2,7-8,14H2,(H,31,32)(H,33,34).
What are the key properties of 4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?
4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 479.52 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 136942759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).