3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile

C24H21FN6 — CID 155792928

IUPAC3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile
SMILESCC1(N)CCN(c2c(-c3cccc(C#N)c3)cncc2-c2nc3c(F)cccc3[nH]2)C1
InChIInChI=1S/C24H21FN6/c1-24(27)8-9-31(14-24)22-17(16-5-2-4-15(10-16)11-26)12-28-13-18(22)23-29-20-7-3-6-19(25)21(20)30-23/h2-7,10,12-13H,8-9,14,27H2,1H3,(H,29,30)
InChIKeyRWKREBASWIVRFR-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.23
Rot. Bonds3

About 3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile

3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile (PubChem CID 155792928) has the molecular formula C24H21FN6 and a molecular weight of 412.47 g/mol. Its IUPAC name is 3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile
PubChem CID155792928
Molecular FormulaC24H21FN6
Molecular Weight412.47 g/mol
Exact Mass412.18
IUPAC Name3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile
SMILESCC1(N)CCN(c2c(-c3cccc(C#N)c3)cncc2-c2nc3c(F)cccc3[nH]2)C1
InChIInChI=1S/C24H21FN6/c1-24(27)8-9-31(14-24)22-17(16-5-2-4-15(10-16)11-26)12-28-13-18(22)23-29-20-7-3-6-19(25)21(20)30-23/h2-7,10,12-13H,8-9,14,27H2,1H3,(H,29,30)
InChIKeyRWKREBASWIVRFR-UHFFFAOYSA-N
XLogP4.23
TPSA94.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile?
The IUPAC name of 3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile (CID 155792928) is 3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile.
What is the SMILES notation for 3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile?
The canonical SMILES for 3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile is CC1(N)CCN(c2c(-c3cccc(C#N)c3)cncc2-c2nc3c(F)cccc3[nH]2)C1.
What is the InChIKey of 3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile?
The InChIKey is RWKREBASWIVRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6/c1-24(27)8-9-31(14-24)22-17(16-5-2-4-15(10-16)11-26)12-28-13-18(22)23-29-20-7-3-6-19(25)21(20)30-23/h2-7,10,12-13H,8-9,14,27H2,1H3,(H,29,30).
What are the key properties of 3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile?
3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile has a molecular weight of 412.47 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile is sourced from PubChem (CID 155792928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).