3-[4-[3-(1-aminoethyl)azetidin-1-yl]-5-(4,6-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile

C24H19F3N6 — CID 139392643

IUPAC3-[4-[3-(1-aminoethyl)azetidin-1-yl]-5-(4,6-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile
SMILESCC(N)C1CN(c2c(-c3cc(F)cc(C#N)c3)cncc2-c2nc3c(F)cc(F)cc3[nH]2)C1
InChIInChI=1S/C24H19F3N6/c1-12(29)15-10-33(11-15)23-18(14-2-13(7-28)3-16(25)4-14)8-30-9-19(23)24-31-21-6-17(26)5-20(27)22(21)32-24/h2-6,8-9,12,15H,10-11,29H2,1H3,(H,31,32)
InChIKeyUTOKGWLBRRKBQL-UHFFFAOYSA-N
MW448.45 g/mol
LogP4.36
Rot. Bonds4

About 3-[4-[3-(1-aminoethyl)azetidin-1-yl]-5-(4,6-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile

3-[4-[3-(1-aminoethyl)azetidin-1-yl]-5-(4,6-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile (PubChem CID 139392643) has the molecular formula C24H19F3N6 and a molecular weight of 448.45 g/mol. Its IUPAC name is 3-[4-[3-(1-aminoethyl)azetidin-1-yl]-5-(4,6-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[4-[3-(1-aminoethyl)azetidin-1-yl]-5-(4,6-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile
PubChem CID139392643
Molecular FormulaC24H19F3N6
Molecular Weight448.45 g/mol
Exact Mass448.16
IUPAC Name3-[4-[3-(1-aminoethyl)azetidin-1-yl]-5-(4,6-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile
SMILESCC(N)C1CN(c2c(-c3cc(F)cc(C#N)c3)cncc2-c2nc3c(F)cc(F)cc3[nH]2)C1
InChIInChI=1S/C24H19F3N6/c1-12(29)15-10-33(11-15)23-18(14-2-13(7-28)3-16(25)4-14)8-30-9-19(23)24-31-21-6-17(26)5-20(27)22(21)32-24/h2-6,8-9,12,15H,10-11,29H2,1H3,(H,31,32)
InChIKeyUTOKGWLBRRKBQL-UHFFFAOYSA-N
XLogP4.36
TPSA94.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(1-aminoethyl)azetidin-1-yl]-5-(4,6-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[4-[3-(1-aminoethyl)azetidin-1-yl]-5-(4,6-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile (CID 139392643) is 3-[4-[3-(1-aminoethyl)azetidin-1-yl]-5-(4,6-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[4-[3-(1-aminoethyl)azetidin-1-yl]-5-(4,6-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[4-[3-(1-aminoethyl)azetidin-1-yl]-5-(4,6-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile is CC(N)C1CN(c2c(-c3cc(F)cc(C#N)c3)cncc2-c2nc3c(F)cc(F)cc3[nH]2)C1.
What is the InChIKey of 3-[4-[3-(1-aminoethyl)azetidin-1-yl]-5-(4,6-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile?
The InChIKey is UTOKGWLBRRKBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6/c1-12(29)15-10-33(11-15)23-18(14-2-13(7-28)3-16(25)4-14)8-30-9-19(23)24-31-21-6-17(26)5-20(27)22(21)32-24/h2-6,8-9,12,15H,10-11,29H2,1H3,(H,31,32).
What are the key properties of 3-[4-[3-(1-aminoethyl)azetidin-1-yl]-5-(4,6-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile?
3-[4-[3-(1-aminoethyl)azetidin-1-yl]-5-(4,6-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile has a molecular weight of 448.45 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(1-aminoethyl)azetidin-1-yl]-5-(4,6-difluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile is sourced from PubChem (CID 139392643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).