1-[4-amino-3-(N-cyclopropyl-C-methylcarbonimidoyl)phenyl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one

C22H21FN4O2 — CID 123204943

IUPAC1-[4-amino-3-(N-cyclopropyl-C-methylcarbonimidoyl)phenyl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one
SMILESC/C(=N\C1CC1)c1cc(-n2ccc(OCc3ccc(F)cn3)cc2=O)ccc1N
InChIInChI=1S/C22H21FN4O2/c1-14(26-16-4-5-16)20-10-18(6-7-21(20)24)27-9-8-19(11-22(27)28)29-13-17-3-2-15(23)12-25-17/h2-3,6-12,16H,4-5,13,24H2,1H3/b26-14+
InChIKeyMYFIHASKFZXPLU-VULFUBBASA-N
MW392.43 g/mol
LogP3.50
Rot. Bonds6

About 1-[4-amino-3-(N-cyclopropyl-C-methylcarbonimidoyl)phenyl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one

1-[4-amino-3-(N-cyclopropyl-C-methylcarbonimidoyl)phenyl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one (PubChem CID 123204943) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 1-[4-amino-3-(N-cyclopropyl-C-methylcarbonimidoyl)phenyl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one.

Molecular Properties

Compound Name1-[4-amino-3-(N-cyclopropyl-C-methylcarbonimidoyl)phenyl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one
PubChem CID123204943
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name1-[4-amino-3-(N-cyclopropyl-C-methylcarbonimidoyl)phenyl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one
SMILESC/C(=N\C1CC1)c1cc(-n2ccc(OCc3ccc(F)cn3)cc2=O)ccc1N
InChIInChI=1S/C22H21FN4O2/c1-14(26-16-4-5-16)20-10-18(6-7-21(20)24)27-9-8-19(11-22(27)28)29-13-17-3-2-15(23)12-25-17/h2-3,6-12,16H,4-5,13,24H2,1H3/b26-14+
InChIKeyMYFIHASKFZXPLU-VULFUBBASA-N
XLogP3.50
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-(N-cyclopropyl-C-methylcarbonimidoyl)phenyl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one?
The IUPAC name of 1-[4-amino-3-(N-cyclopropyl-C-methylcarbonimidoyl)phenyl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one (CID 123204943) is 1-[4-amino-3-(N-cyclopropyl-C-methylcarbonimidoyl)phenyl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one.
What is the SMILES notation for 1-[4-amino-3-(N-cyclopropyl-C-methylcarbonimidoyl)phenyl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one?
The canonical SMILES for 1-[4-amino-3-(N-cyclopropyl-C-methylcarbonimidoyl)phenyl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one is C/C(=N\C1CC1)c1cc(-n2ccc(OCc3ccc(F)cn3)cc2=O)ccc1N.
What is the InChIKey of 1-[4-amino-3-(N-cyclopropyl-C-methylcarbonimidoyl)phenyl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one?
The InChIKey is MYFIHASKFZXPLU-VULFUBBASA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-14(26-16-4-5-16)20-10-18(6-7-21(20)24)27-9-8-19(11-22(27)28)29-13-17-3-2-15(23)12-25-17/h2-3,6-12,16H,4-5,13,24H2,1H3/b26-14+.
What are the key properties of 1-[4-amino-3-(N-cyclopropyl-C-methylcarbonimidoyl)phenyl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one?
1-[4-amino-3-(N-cyclopropyl-C-methylcarbonimidoyl)phenyl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one has a molecular weight of 392.43 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-(N-cyclopropyl-C-methylcarbonimidoyl)phenyl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one is sourced from PubChem (CID 123204943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).