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2-[4-[3-(aminomethyl)azetidin-1-yl]-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile

C24H21FN6 — CID 139392731

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-[3-(aminomethyl)azetidin-1-yl]-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile
SMILESCc1cc(F)cc(-c2cncc(-c3nc4ccc(C#N)cc4[nH]3)c2N2CC(CN)C2)c1
InChIInChI=1S/C24H21FN6/c1-14-4-17(7-18(25)5-14)19-10-28-11-20(23(19)31-12-16(9-27)13-31)24-29-21-3-2-15(8-26)6-22(21)30-24/h2-7,10-11,16H,9,12-13,27H2,1H3,(H,29,30)
InChIKeyHEQASOZGOWSBKH-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.01
Rot. Bonds4

About 2-[4-[3-(aminomethyl)azetidin-1-yl]-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile

2-[4-[3-(aminomethyl)azetidin-1-yl]-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 139392731) has the molecular formula C24H21FN6 and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[4-[3-(aminomethyl)azetidin-1-yl]-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-[3-(aminomethyl)azetidin-1-yl]-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile
PubChem CID139392731
Molecular FormulaC24H21FN6
Molecular Weight412.47 g/mol
Exact Mass412.18
IUPAC Name2-[4-[3-(aminomethyl)azetidin-1-yl]-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile
SMILESCc1cc(F)cc(-c2cncc(-c3nc4ccc(C#N)cc4[nH]3)c2N2CC(CN)C2)c1
InChIInChI=1S/C24H21FN6/c1-14-4-17(7-18(25)5-14)19-10-28-11-20(23(19)31-12-16(9-27)13-31)24-29-21-3-2-15(8-26)6-22(21)30-24/h2-7,10-11,16H,9,12-13,27H2,1H3,(H,29,30)
InChIKeyHEQASOZGOWSBKH-UHFFFAOYSA-N
XLogP4.01
TPSA94.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(aminomethyl)azetidin-1-yl]-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[4-[3-(aminomethyl)azetidin-1-yl]-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile (CID 139392731) is 2-[4-[3-(aminomethyl)azetidin-1-yl]-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[4-[3-(aminomethyl)azetidin-1-yl]-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[4-[3-(aminomethyl)azetidin-1-yl]-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile is Cc1cc(F)cc(-c2cncc(-c3nc4ccc(C#N)cc4[nH]3)c2N2CC(CN)C2)c1.
What is the InChIKey of 2-[4-[3-(aminomethyl)azetidin-1-yl]-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is HEQASOZGOWSBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6/c1-14-4-17(7-18(25)5-14)19-10-28-11-20(23(19)31-12-16(9-27)13-31)24-29-21-3-2-15(8-26)6-22(21)30-24/h2-7,10-11,16H,9,12-13,27H2,1H3,(H,29,30).
What are the key properties of 2-[4-[3-(aminomethyl)azetidin-1-yl]-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile?
2-[4-[3-(aminomethyl)azetidin-1-yl]-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 412.47 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(aminomethyl)azetidin-1-yl]-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 139392731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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