4-(5-fluorothiophen-2-yl)-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]-1H-benzimidazole

C28H23FN6S — CID 118026851

IUPAC4-(5-fluorothiophen-2-yl)-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]-1H-benzimidazole
SMILESFc1ccc(-c2cccc3[nH]c(C4=NCc5ncc(-c6cncc(CN7CCCC7)c6)cc54)nc23)s1
InChIInChI=1S/C28H23FN6S/c29-25-7-6-24(36-25)20-4-3-5-22-26(20)34-28(33-22)27-21-11-19(14-31-23(21)15-32-27)18-10-17(12-30-13-18)16-35-8-1-2-9-35/h3-7,10-14H,1-2,8-9,15-16H2,(H,33,34)
InChIKeyOIIFIIDATKHYBT-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.83
Rot. Bonds5

About 4-(5-fluorothiophen-2-yl)-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]-1H-benzimidazole

4-(5-fluorothiophen-2-yl)-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]-1H-benzimidazole (PubChem CID 118026851) has the molecular formula C28H23FN6S and a molecular weight of 494.60 g/mol. Its IUPAC name is 4-(5-fluorothiophen-2-yl)-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]-1H-benzimidazole.

Molecular Properties

Compound Name4-(5-fluorothiophen-2-yl)-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]-1H-benzimidazole
PubChem CID118026851
Molecular FormulaC28H23FN6S
Molecular Weight494.60 g/mol
Exact Mass494.17
IUPAC Name4-(5-fluorothiophen-2-yl)-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]-1H-benzimidazole
SMILESFc1ccc(-c2cccc3[nH]c(C4=NCc5ncc(-c6cncc(CN7CCCC7)c6)cc54)nc23)s1
InChIInChI=1S/C28H23FN6S/c29-25-7-6-24(36-25)20-4-3-5-22-26(20)34-28(33-22)27-21-11-19(14-31-23(21)15-32-27)18-10-17(12-30-13-18)16-35-8-1-2-9-35/h3-7,10-14H,1-2,8-9,15-16H2,(H,33,34)
InChIKeyOIIFIIDATKHYBT-UHFFFAOYSA-N
XLogP5.83
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluorothiophen-2-yl)-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]-1H-benzimidazole?
The IUPAC name of 4-(5-fluorothiophen-2-yl)-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]-1H-benzimidazole (CID 118026851) is 4-(5-fluorothiophen-2-yl)-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]-1H-benzimidazole.
What is the SMILES notation for 4-(5-fluorothiophen-2-yl)-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]-1H-benzimidazole?
The canonical SMILES for 4-(5-fluorothiophen-2-yl)-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]-1H-benzimidazole is Fc1ccc(-c2cccc3[nH]c(C4=NCc5ncc(-c6cncc(CN7CCCC7)c6)cc54)nc23)s1.
What is the InChIKey of 4-(5-fluorothiophen-2-yl)-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]-1H-benzimidazole?
The InChIKey is OIIFIIDATKHYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6S/c29-25-7-6-24(36-25)20-4-3-5-22-26(20)34-28(33-22)27-21-11-19(14-31-23(21)15-32-27)18-10-17(12-30-13-18)16-35-8-1-2-9-35/h3-7,10-14H,1-2,8-9,15-16H2,(H,33,34).
What are the key properties of 4-(5-fluorothiophen-2-yl)-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]-1H-benzimidazole?
4-(5-fluorothiophen-2-yl)-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]-1H-benzimidazole has a molecular weight of 494.60 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluorothiophen-2-yl)-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]-1H-benzimidazole is sourced from PubChem (CID 118026851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).