5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(Z)-N'-hydrazinylcarbamimidoyl]-2-pyridinyl]-4-methylbenzamide;ethane;molecular hydrogen

C22H29FN8O — CID 142472152

IUPAC5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(Z)-N'-hydrazinylcarbamimidoyl]-2-pyridinyl]-4-methylbenzamide;ethane;molecular hydrogen
SMILESCC.Cc1cc(F)c(C(=O)Nc2cccc(/C(N)=N/NN)n2)cc1-n1cnc(C2CC2)c1.[H][H]
InChIInChI=1S/C20H21FN8O.C2H6.H2/c1-11-7-14(21)13(8-17(11)29-9-16(24-10-29)12-5-6-12)20(30)26-18-4-2-3-15(25-18)19(22)27-28-23;1-2;/h2-4,7-10,12,28H,5-6,23H2,1H3,(H2,22,27)(H,25,26,30);1-2H3;1H
InChIKeyOGHRBAYLCYHKIJ-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.20
Rot. Bonds6

About 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(Z)-N'-hydrazinylcarbamimidoyl]-2-pyridinyl]-4-methylbenzamide;ethane;molecular hydrogen

5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(Z)-N'-hydrazinylcarbamimidoyl]-2-pyridinyl]-4-methylbenzamide;ethane;molecular hydrogen (PubChem CID 142472152) has the molecular formula C22H29FN8O and a molecular weight of 440.53 g/mol. Its IUPAC name is 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(Z)-N'-hydrazinylcarbamimidoyl]-2-pyridinyl]-4-methylbenzamide;ethane;molecular hydrogen.

Molecular Properties

Compound Name5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(Z)-N'-hydrazinylcarbamimidoyl]-2-pyridinyl]-4-methylbenzamide;ethane;molecular hydrogen
PubChem CID142472152
Molecular FormulaC22H29FN8O
Molecular Weight440.53 g/mol
Exact Mass440.24
IUPAC Name5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(Z)-N'-hydrazinylcarbamimidoyl]-2-pyridinyl]-4-methylbenzamide;ethane;molecular hydrogen
SMILESCC.Cc1cc(F)c(C(=O)Nc2cccc(/C(N)=N/NN)n2)cc1-n1cnc(C2CC2)c1.[H][H]
InChIInChI=1S/C20H21FN8O.C2H6.H2/c1-11-7-14(21)13(8-17(11)29-9-16(24-10-29)12-5-6-12)20(30)26-18-4-2-3-15(25-18)19(22)27-28-23;1-2;/h2-4,7-10,12,28H,5-6,23H2,1H3,(H2,22,27)(H,25,26,30);1-2H3;1H
InChIKeyOGHRBAYLCYHKIJ-UHFFFAOYSA-N
XLogP3.20
TPSA136.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(Z)-N'-hydrazinylcarbamimidoyl]-2-pyridinyl]-4-methylbenzamide;ethane;molecular hydrogen?
The IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(Z)-N'-hydrazinylcarbamimidoyl]-2-pyridinyl]-4-methylbenzamide;ethane;molecular hydrogen (CID 142472152) is 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(Z)-N'-hydrazinylcarbamimidoyl]-2-pyridinyl]-4-methylbenzamide;ethane;molecular hydrogen.
What is the SMILES notation for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(Z)-N'-hydrazinylcarbamimidoyl]-2-pyridinyl]-4-methylbenzamide;ethane;molecular hydrogen?
The canonical SMILES for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(Z)-N'-hydrazinylcarbamimidoyl]-2-pyridinyl]-4-methylbenzamide;ethane;molecular hydrogen is CC.Cc1cc(F)c(C(=O)Nc2cccc(/C(N)=N/NN)n2)cc1-n1cnc(C2CC2)c1.[H][H].
What is the InChIKey of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(Z)-N'-hydrazinylcarbamimidoyl]-2-pyridinyl]-4-methylbenzamide;ethane;molecular hydrogen?
The InChIKey is OGHRBAYLCYHKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN8O.C2H6.H2/c1-11-7-14(21)13(8-17(11)29-9-16(24-10-29)12-5-6-12)20(30)26-18-4-2-3-15(25-18)19(22)27-28-23;1-2;/h2-4,7-10,12,28H,5-6,23H2,1H3,(H2,22,27)(H,25,26,30);1-2H3;1H.
What are the key properties of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(Z)-N'-hydrazinylcarbamimidoyl]-2-pyridinyl]-4-methylbenzamide;ethane;molecular hydrogen?
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(Z)-N'-hydrazinylcarbamimidoyl]-2-pyridinyl]-4-methylbenzamide;ethane;molecular hydrogen has a molecular weight of 440.53 g/mol, XLogP of 3.20, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(Z)-N'-hydrazinylcarbamimidoyl]-2-pyridinyl]-4-methylbenzamide;ethane;molecular hydrogen is sourced from PubChem (CID 142472152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).