3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine

C27H30FN7S — CID 138961957

IUPAC3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESFc1ccc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(CN7CCCC7)c6)CC54)nc23)s1
InChIInChI=1S/C27H30FN7S/c28-24-7-6-23(36-24)18-4-3-5-20-25(18)32-27(31-20)26-19-11-21(30-14-22(19)33-34-26)17-10-16(12-29-13-17)15-35-8-1-2-9-35/h3-7,10,12-13,19,21-22,26,30,33-34H,1-2,8-9,11,14-15H2,(H,31,32)
InChIKeyASEUMFBXEFPIMA-UHFFFAOYSA-N
MW503.65 g/mol
LogP4.29
Rot. Bonds5

About 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine

3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (PubChem CID 138961957) has the molecular formula C27H30FN7S and a molecular weight of 503.65 g/mol. Its IUPAC name is 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
PubChem CID138961957
Molecular FormulaC27H30FN7S
Molecular Weight503.65 g/mol
Exact Mass503.23
IUPAC Name3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESFc1ccc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(CN7CCCC7)c6)CC54)nc23)s1
InChIInChI=1S/C27H30FN7S/c28-24-7-6-23(36-24)18-4-3-5-20-25(18)32-27(31-20)26-19-11-21(30-14-22(19)33-34-26)17-10-16(12-29-13-17)15-35-8-1-2-9-35/h3-7,10,12-13,19,21-22,26,30,33-34H,1-2,8-9,11,14-15H2,(H,31,32)
InChIKeyASEUMFBXEFPIMA-UHFFFAOYSA-N
XLogP4.29
TPSA80.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine with MolForge

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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-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (CID 138961957) is 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is Fc1ccc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(CN7CCCC7)c6)CC54)nc23)s1.
What is the InChIKey of 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is ASEUMFBXEFPIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7S/c28-24-7-6-23(36-24)18-4-3-5-20-25(18)32-27(31-20)26-19-11-21(30-14-22(19)33-34-26)17-10-16(12-29-13-17)15-35-8-1-2-9-35/h3-7,10,12-13,19,21-22,26,30,33-34H,1-2,8-9,11,14-15H2,(H,31,32).
What are the key properties of 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 503.65 g/mol, XLogP of 4.29, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 138961957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).