[N'-[[3-[3-[(2,6-dimethyl-4-pyridinyl)methoxy]azetidin-1-yl]-2-fluorophenyl]methyl]carbamimidoyl]carbamic acid

C20H24FN5O3 — CID 118237137

IUPAC[N'-[[3-[3-[(2,6-dimethyl-4-pyridinyl)methoxy]azetidin-1-yl]-2-fluorophenyl]methyl]carbamimidoyl]carbamic acid
SMILESCc1cc(COC2CN(c3cccc(C/N=C(\N)NC(=O)O)c3F)C2)cc(C)n1
InChIInChI=1S/C20H24FN5O3/c1-12-6-14(7-13(2)24-12)11-29-16-9-26(10-16)17-5-3-4-15(18(17)21)8-23-19(22)25-20(27)28/h3-7,16H,8-11H2,1-2H3,(H,27,28)(H3,22,23,25)
InChIKeyNZSIYHFNBFQSOY-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.33
Rot. Bonds6

About [N'-[[3-[3-[(2,6-dimethyl-4-pyridinyl)methoxy]azetidin-1-yl]-2-fluorophenyl]methyl]carbamimidoyl]carbamic acid

[N'-[[3-[3-[(2,6-dimethyl-4-pyridinyl)methoxy]azetidin-1-yl]-2-fluorophenyl]methyl]carbamimidoyl]carbamic acid (PubChem CID 118237137) has the molecular formula C20H24FN5O3 and a molecular weight of 401.44 g/mol. Its IUPAC name is [N'-[[3-[3-[(2,6-dimethyl-4-pyridinyl)methoxy]azetidin-1-yl]-2-fluorophenyl]methyl]carbamimidoyl]carbamic acid.

Molecular Properties

Compound Name[N'-[[3-[3-[(2,6-dimethyl-4-pyridinyl)methoxy]azetidin-1-yl]-2-fluorophenyl]methyl]carbamimidoyl]carbamic acid
PubChem CID118237137
Molecular FormulaC20H24FN5O3
Molecular Weight401.44 g/mol
Exact Mass401.19
IUPAC Name[N'-[[3-[3-[(2,6-dimethyl-4-pyridinyl)methoxy]azetidin-1-yl]-2-fluorophenyl]methyl]carbamimidoyl]carbamic acid
SMILESCc1cc(COC2CN(c3cccc(C/N=C(\N)NC(=O)O)c3F)C2)cc(C)n1
InChIInChI=1S/C20H24FN5O3/c1-12-6-14(7-13(2)24-12)11-29-16-9-26(10-16)17-5-3-4-15(18(17)21)8-23-19(22)25-20(27)28/h3-7,16H,8-11H2,1-2H3,(H,27,28)(H3,22,23,25)
InChIKeyNZSIYHFNBFQSOY-UHFFFAOYSA-N
XLogP2.33
TPSA113.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N'-[[3-[3-[(2,6-dimethyl-4-pyridinyl)methoxy]azetidin-1-yl]-2-fluorophenyl]methyl]carbamimidoyl]carbamic acid?
The IUPAC name of [N'-[[3-[3-[(2,6-dimethyl-4-pyridinyl)methoxy]azetidin-1-yl]-2-fluorophenyl]methyl]carbamimidoyl]carbamic acid (CID 118237137) is [N'-[[3-[3-[(2,6-dimethyl-4-pyridinyl)methoxy]azetidin-1-yl]-2-fluorophenyl]methyl]carbamimidoyl]carbamic acid.
What is the SMILES notation for [N'-[[3-[3-[(2,6-dimethyl-4-pyridinyl)methoxy]azetidin-1-yl]-2-fluorophenyl]methyl]carbamimidoyl]carbamic acid?
The canonical SMILES for [N'-[[3-[3-[(2,6-dimethyl-4-pyridinyl)methoxy]azetidin-1-yl]-2-fluorophenyl]methyl]carbamimidoyl]carbamic acid is Cc1cc(COC2CN(c3cccc(C/N=C(\N)NC(=O)O)c3F)C2)cc(C)n1.
What is the InChIKey of [N'-[[3-[3-[(2,6-dimethyl-4-pyridinyl)methoxy]azetidin-1-yl]-2-fluorophenyl]methyl]carbamimidoyl]carbamic acid?
The InChIKey is NZSIYHFNBFQSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O3/c1-12-6-14(7-13(2)24-12)11-29-16-9-26(10-16)17-5-3-4-15(18(17)21)8-23-19(22)25-20(27)28/h3-7,16H,8-11H2,1-2H3,(H,27,28)(H3,22,23,25).
What are the key properties of [N'-[[3-[3-[(2,6-dimethyl-4-pyridinyl)methoxy]azetidin-1-yl]-2-fluorophenyl]methyl]carbamimidoyl]carbamic acid?
[N'-[[3-[3-[(2,6-dimethyl-4-pyridinyl)methoxy]azetidin-1-yl]-2-fluorophenyl]methyl]carbamimidoyl]carbamic acid has a molecular weight of 401.44 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[[3-[3-[(2,6-dimethyl-4-pyridinyl)methoxy]azetidin-1-yl]-2-fluorophenyl]methyl]carbamimidoyl]carbamic acid is sourced from PubChem (CID 118237137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).