1-[4,6-difluoro-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine

C18H19F3N6O — CID 175561705

IUPAC1-[4,6-difluoro-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
SMILESCOc1cnc(Cn2c(N3CCC(F)C(N)C3)nc3c(F)cc(F)cc32)nc1
InChIInChI=1S/C18H19F3N6O/c1-28-11-6-23-16(24-7-11)9-27-15-5-10(19)4-13(21)17(15)25-18(27)26-3-2-12(20)14(22)8-26/h4-7,12,14H,2-3,8-9,22H2,1H3
InChIKeyPYNSJXCBSLMIDL-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.04
Rot. Bonds4

About 1-[4,6-difluoro-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine

1-[4,6-difluoro-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine (PubChem CID 175561705) has the molecular formula C18H19F3N6O and a molecular weight of 392.39 g/mol. Its IUPAC name is 1-[4,6-difluoro-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine.

Molecular Properties

Compound Name1-[4,6-difluoro-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
PubChem CID175561705
Molecular FormulaC18H19F3N6O
Molecular Weight392.39 g/mol
Exact Mass392.16
IUPAC Name1-[4,6-difluoro-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
SMILESCOc1cnc(Cn2c(N3CCC(F)C(N)C3)nc3c(F)cc(F)cc32)nc1
InChIInChI=1S/C18H19F3N6O/c1-28-11-6-23-16(24-7-11)9-27-15-5-10(19)4-13(21)17(15)25-18(27)26-3-2-12(20)14(22)8-26/h4-7,12,14H,2-3,8-9,22H2,1H3
InChIKeyPYNSJXCBSLMIDL-UHFFFAOYSA-N
XLogP2.04
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4,6-difluoro-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine 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-[4,6-difluoro-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The IUPAC name of 1-[4,6-difluoro-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine (CID 175561705) is 1-[4,6-difluoro-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine.
What is the SMILES notation for 1-[4,6-difluoro-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The canonical SMILES for 1-[4,6-difluoro-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine is COc1cnc(Cn2c(N3CCC(F)C(N)C3)nc3c(F)cc(F)cc32)nc1.
What is the InChIKey of 1-[4,6-difluoro-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The InChIKey is PYNSJXCBSLMIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O/c1-28-11-6-23-16(24-7-11)9-27-15-5-10(19)4-13(21)17(15)25-18(27)26-3-2-12(20)14(22)8-26/h4-7,12,14H,2-3,8-9,22H2,1H3.
What are the key properties of 1-[4,6-difluoro-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
1-[4,6-difluoro-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine has a molecular weight of 392.39 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-difluoro-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine is sourced from PubChem (CID 175561705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).