[1-[4-fluoro-3-[4-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]azetidin-3-yl]-morpholin-4-ylmethanone

C25H25FN6O2 — CID 137490452

IUPAC[1-[4-fluoro-3-[4-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]azetidin-3-yl]-morpholin-4-ylmethanone
SMILESCn1cc(-c2ccc(-n3cnc4ccc(N5CC(C(=O)N6CCOCC6)C5)c(F)c43)cc2)cn1
InChIInChI=1S/C25H25FN6O2/c1-29-13-18(12-28-29)17-2-4-20(5-3-17)32-16-27-21-6-7-22(23(26)24(21)32)31-14-19(15-31)25(33)30-8-10-34-11-9-30/h2-7,12-13,16,19H,8-11,14-15H2,1H3
InChIKeyWWDHENZGBFGJCJ-UHFFFAOYSA-N
MW460.51 g/mol
LogP2.86
Rot. Bonds4

About [1-[4-fluoro-3-[4-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]azetidin-3-yl]-morpholin-4-ylmethanone

[1-[4-fluoro-3-[4-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]azetidin-3-yl]-morpholin-4-ylmethanone (PubChem CID 137490452) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is [1-[4-fluoro-3-[4-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]azetidin-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[4-fluoro-3-[4-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]azetidin-3-yl]-morpholin-4-ylmethanone
PubChem CID137490452
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name[1-[4-fluoro-3-[4-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]azetidin-3-yl]-morpholin-4-ylmethanone
SMILESCn1cc(-c2ccc(-n3cnc4ccc(N5CC(C(=O)N6CCOCC6)C5)c(F)c43)cc2)cn1
InChIInChI=1S/C25H25FN6O2/c1-29-13-18(12-28-29)17-2-4-20(5-3-17)32-16-27-21-6-7-22(23(26)24(21)32)31-14-19(15-31)25(33)30-8-10-34-11-9-30/h2-7,12-13,16,19H,8-11,14-15H2,1H3
InChIKeyWWDHENZGBFGJCJ-UHFFFAOYSA-N
XLogP2.86
TPSA68.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[4-fluoro-3-[4-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]azetidin-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[4-fluoro-3-[4-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]azetidin-3-yl]-morpholin-4-ylmethanone (CID 137490452) is [1-[4-fluoro-3-[4-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]azetidin-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[4-fluoro-3-[4-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]azetidin-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[4-fluoro-3-[4-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]azetidin-3-yl]-morpholin-4-ylmethanone is Cn1cc(-c2ccc(-n3cnc4ccc(N5CC(C(=O)N6CCOCC6)C5)c(F)c43)cc2)cn1.
What is the InChIKey of [1-[4-fluoro-3-[4-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]azetidin-3-yl]-morpholin-4-ylmethanone?
The InChIKey is WWDHENZGBFGJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-29-13-18(12-28-29)17-2-4-20(5-3-17)32-16-27-21-6-7-22(23(26)24(21)32)31-14-19(15-31)25(33)30-8-10-34-11-9-30/h2-7,12-13,16,19H,8-11,14-15H2,1H3.
What are the key properties of [1-[4-fluoro-3-[4-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]azetidin-3-yl]-morpholin-4-ylmethanone?
[1-[4-fluoro-3-[4-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]azetidin-3-yl]-morpholin-4-ylmethanone has a molecular weight of 460.51 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-fluoro-3-[4-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]azetidin-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 137490452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).