[1-[3-(6-chloro-4-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine

C23H20ClF2N5 — CID 139392873

IUPAC[1-[3-(6-chloro-4-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine
SMILESCc1cc(F)cc(-c2cncc(-c3nc4c(F)cc(Cl)cc4[nH]3)c2N2CC(CN)C2)c1
InChIInChI=1S/C23H20ClF2N5/c1-12-2-14(4-16(25)3-12)17-8-28-9-18(22(17)31-10-13(7-27)11-31)23-29-20-6-15(24)5-19(26)21(20)30-23/h2-6,8-9,13H,7,10-11,27H2,1H3,(H,29,30)
InChIKeyYYRGCSYZXJDZOG-UHFFFAOYSA-N
MW439.90 g/mol
LogP4.93
Rot. Bonds4

About [1-[3-(6-chloro-4-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine

[1-[3-(6-chloro-4-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine (PubChem CID 139392873) has the molecular formula C23H20ClF2N5 and a molecular weight of 439.90 g/mol. Its IUPAC name is [1-[3-(6-chloro-4-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[3-(6-chloro-4-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine
PubChem CID139392873
Molecular FormulaC23H20ClF2N5
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC Name[1-[3-(6-chloro-4-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine
SMILESCc1cc(F)cc(-c2cncc(-c3nc4c(F)cc(Cl)cc4[nH]3)c2N2CC(CN)C2)c1
InChIInChI=1S/C23H20ClF2N5/c1-12-2-14(4-16(25)3-12)17-8-28-9-18(22(17)31-10-13(7-27)11-31)23-29-20-6-15(24)5-19(26)21(20)30-23/h2-6,8-9,13H,7,10-11,27H2,1H3,(H,29,30)
InChIKeyYYRGCSYZXJDZOG-UHFFFAOYSA-N
XLogP4.93
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(5-fluoro-2-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine
CID 139392644
2-[4-[3-(aminomethyl)azetidin-1-yl]-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-6-fluoro-1H-benzimidazole-5-carbonitrile
CID 139392834
2-[4-[3-(aminomethyl)azetidin-1-yl]-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile
CID 139392731
3-(aminomethyl)-1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-ol
CID 139392593
1-[3-(4,6-dimethyl-1H-benzimidazol-2-yl)-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-amine
CID 72943279
[1-[3-(3,5-dimethoxyphenyl)-5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]methanamine
CID 118057725
4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine;propane
CID 171804854
2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-fluoro-3H-benzimidazole-5-carbonitrile
CID 135329391
tert-butyl N-[[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-phenyl-4-pyridinyl]azetidin-3-yl]methyl]carbamate
CID 139392835
1-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridazin-4-yl]piperidin-4-amine
CID 135329364
1-[3-(3,5-dimethylphenyl)-5-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
CID 164623072
(3S,4R)-4-amino-1-[3-(2,5-difluorophenyl)-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol
CID 153305843

Frequently Asked Questions

What is the IUPAC name of [1-[3-(6-chloro-4-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine?
The IUPAC name of [1-[3-(6-chloro-4-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine (CID 139392873) is [1-[3-(6-chloro-4-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine.
What is the SMILES notation for [1-[3-(6-chloro-4-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine?
The canonical SMILES for [1-[3-(6-chloro-4-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine is Cc1cc(F)cc(-c2cncc(-c3nc4c(F)cc(Cl)cc4[nH]3)c2N2CC(CN)C2)c1.
What is the InChIKey of [1-[3-(6-chloro-4-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine?
The InChIKey is YYRGCSYZXJDZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N5/c1-12-2-14(4-16(25)3-12)17-8-28-9-18(22(17)31-10-13(7-27)11-31)23-29-20-6-15(24)5-19(26)21(20)30-23/h2-6,8-9,13H,7,10-11,27H2,1H3,(H,29,30).
What are the key properties of [1-[3-(6-chloro-4-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine?
[1-[3-(6-chloro-4-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine has a molecular weight of 439.90 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(6-chloro-4-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine is sourced from PubChem (CID 139392873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).