1-[1-[3-(3-chloro-5-fluorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]ethanamine

C23H19ClF3N5 — CID 139392904

IUPAC1-[1-[3-(3-chloro-5-fluorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]ethanamine
SMILESCC(N)C1CN(c2c(-c3cc(F)cc(Cl)c3)cncc2-c2nc3c(F)cc(F)cc3[nH]2)C1
InChIInChI=1S/C23H19ClF3N5/c1-11(28)13-9-32(10-13)22-17(12-2-14(24)4-15(25)3-12)7-29-8-18(22)23-30-20-6-16(26)5-19(27)21(20)31-23/h2-8,11,13H,9-10,28H2,1H3,(H,30,31)
InChIKeyJNNMLMQTWIYXOB-UHFFFAOYSA-N
MW457.89 g/mol
LogP5.15
Rot. Bonds4

About 1-[1-[3-(3-chloro-5-fluorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]ethanamine

1-[1-[3-(3-chloro-5-fluorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]ethanamine (PubChem CID 139392904) has the molecular formula C23H19ClF3N5 and a molecular weight of 457.89 g/mol. Its IUPAC name is 1-[1-[3-(3-chloro-5-fluorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[3-(3-chloro-5-fluorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]ethanamine
PubChem CID139392904
Molecular FormulaC23H19ClF3N5
Molecular Weight457.89 g/mol
Exact Mass457.13
IUPAC Name1-[1-[3-(3-chloro-5-fluorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]ethanamine
SMILESCC(N)C1CN(c2c(-c3cc(F)cc(Cl)c3)cncc2-c2nc3c(F)cc(F)cc3[nH]2)C1
InChIInChI=1S/C23H19ClF3N5/c1-11(28)13-9-32(10-13)22-17(12-2-14(24)4-15(25)3-12)7-29-8-18(22)23-30-20-6-16(26)5-19(27)21(20)31-23/h2-8,11,13H,9-10,28H2,1H3,(H,30,31)
InChIKeyJNNMLMQTWIYXOB-UHFFFAOYSA-N
XLogP5.15
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.89
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-[3-(3-chloro-5-fluorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(3-chloro-5-fluorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]ethanamine?
The IUPAC name of 1-[1-[3-(3-chloro-5-fluorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]ethanamine (CID 139392904) is 1-[1-[3-(3-chloro-5-fluorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-[3-(3-chloro-5-fluorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-[3-(3-chloro-5-fluorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]ethanamine is CC(N)C1CN(c2c(-c3cc(F)cc(Cl)c3)cncc2-c2nc3c(F)cc(F)cc3[nH]2)C1.
What is the InChIKey of 1-[1-[3-(3-chloro-5-fluorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]ethanamine?
The InChIKey is JNNMLMQTWIYXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5/c1-11(28)13-9-32(10-13)22-17(12-2-14(24)4-15(25)3-12)7-29-8-18(22)23-30-20-6-16(26)5-19(27)21(20)31-23/h2-8,11,13H,9-10,28H2,1H3,(H,30,31).
What are the key properties of 1-[1-[3-(3-chloro-5-fluorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]ethanamine?
1-[1-[3-(3-chloro-5-fluorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]ethanamine has a molecular weight of 457.89 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(3-chloro-5-fluorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]ethanamine is sourced from PubChem (CID 139392904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).