3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole

C28H23FN6OS — CID 145036511

IUPAC3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole
SMILESFc1ccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)cc45)nc23)s1
InChIInChI=1S/C28H23FN6OS/c29-25-7-6-24(37-25)20-2-1-3-23-26(20)33-28(32-23)27-21-13-16(4-5-22(21)34-35-27)17-12-19(15-31-14-17)36-18-8-10-30-11-9-18/h1-7,12-15,18,30H,8-11H2,(H,32,33)(H,34,35)
InChIKeyJSPFJUSTONWNFS-UHFFFAOYSA-N
MW510.60 g/mol
LogP6.17
Rot. Bonds5

About 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole

3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole (PubChem CID 145036511) has the molecular formula C28H23FN6OS and a molecular weight of 510.60 g/mol. Its IUPAC name is 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole.

Molecular Properties

Compound Name3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole
PubChem CID145036511
Molecular FormulaC28H23FN6OS
Molecular Weight510.60 g/mol
Exact Mass510.16
IUPAC Name3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole
SMILESFc1ccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)cc45)nc23)s1
InChIInChI=1S/C28H23FN6OS/c29-25-7-6-24(37-25)20-2-1-3-23-26(20)33-28(32-23)27-21-13-16(4-5-22(21)34-35-27)17-12-19(15-31-14-17)36-18-8-10-30-11-9-18/h1-7,12-15,18,30H,8-11H2,(H,32,33)(H,34,35)
InChIKeyJSPFJUSTONWNFS-UHFFFAOYSA-N
XLogP6.17
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole?
The IUPAC name of 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole (CID 145036511) is 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole.
What is the SMILES notation for 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole?
The canonical SMILES for 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole is Fc1ccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)cc45)nc23)s1.
What is the InChIKey of 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole?
The InChIKey is JSPFJUSTONWNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6OS/c29-25-7-6-24(37-25)20-2-1-3-23-26(20)33-28(32-23)27-21-13-16(4-5-22(21)34-35-27)17-12-19(15-31-14-17)36-18-8-10-30-11-9-18/h1-7,12-15,18,30H,8-11H2,(H,32,33)(H,34,35).
What are the key properties of 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole?
3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole has a molecular weight of 510.60 g/mol, XLogP of 6.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole is sourced from PubChem (CID 145036511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).