1-[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-pyridinyl]azetidin-3-yl]ethanamine

C24H19F6N5 — CID 139392701

IUPAC1-[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-pyridinyl]azetidin-3-yl]ethanamine
SMILESCC(N)C1CN(c2c(-c3cc(F)cc(C(F)(F)F)c3)cncc2-c2nc3c(F)cc(F)cc3[nH]2)C1
InChIInChI=1S/C24H19F6N5/c1-11(31)13-9-35(10-13)22-17(12-2-14(24(28,29)30)4-15(25)3-12)7-32-8-18(22)23-33-20-6-16(26)5-19(27)21(20)34-23/h2-8,11,13H,9-10,31H2,1H3,(H,33,34)
InChIKeyPNLJXCYHPZAREL-UHFFFAOYSA-N
MW491.44 g/mol
LogP5.51
Rot. Bonds4

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

1-[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-pyridinyl]azetidin-3-yl]ethanamine (PubChem CID 139392701) has the molecular formula C24H19F6N5 and a molecular weight of 491.44 g/mol. Its IUPAC name is 1-[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-pyridinyl]azetidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-pyridinyl]azetidin-3-yl]ethanamine
PubChem CID139392701
Molecular FormulaC24H19F6N5
Molecular Weight491.44 g/mol
Exact Mass491.15
IUPAC Name1-[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-pyridinyl]azetidin-3-yl]ethanamine
SMILESCC(N)C1CN(c2c(-c3cc(F)cc(C(F)(F)F)c3)cncc2-c2nc3c(F)cc(F)cc3[nH]2)C1
InChIInChI=1S/C24H19F6N5/c1-11(31)13-9-35(10-13)22-17(12-2-14(24(28,29)30)4-15(25)3-12)7-32-8-18(22)23-33-20-6-16(26)5-19(27)21(20)34-23/h2-8,11,13H,9-10,31H2,1H3,(H,33,34)
InChIKeyPNLJXCYHPZAREL-UHFFFAOYSA-N
XLogP5.51
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.44
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-pyridinyl]azetidin-3-yl]ethanamine?
The IUPAC name of 1-[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-pyridinyl]azetidin-3-yl]ethanamine (CID 139392701) is 1-[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-pyridinyl]azetidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-pyridinyl]azetidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-pyridinyl]azetidin-3-yl]ethanamine is CC(N)C1CN(c2c(-c3cc(F)cc(C(F)(F)F)c3)cncc2-c2nc3c(F)cc(F)cc3[nH]2)C1.
What is the InChIKey of 1-[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-pyridinyl]azetidin-3-yl]ethanamine?
The InChIKey is PNLJXCYHPZAREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6N5/c1-11(31)13-9-35(10-13)22-17(12-2-14(24(28,29)30)4-15(25)3-12)7-32-8-18(22)23-33-20-6-16(26)5-19(27)21(20)34-23/h2-8,11,13H,9-10,31H2,1H3,(H,33,34).
What are the key properties of 1-[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-pyridinyl]azetidin-3-yl]ethanamine?
1-[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-pyridinyl]azetidin-3-yl]ethanamine has a molecular weight of 491.44 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-pyridinyl]azetidin-3-yl]ethanamine is sourced from PubChem (CID 139392701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).