N-[1-[(E)-N-[1-(2-cyclopropyl-2-sulfanylhydrazinyl)ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide

C25H29FN6O2S — CID 156706754

IUPACN-[1-[(E)-N-[1-(2-cyclopropyl-2-sulfanylhydrazinyl)ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide
SMILESC=C(/N=C(\C=C/C)C1(NC(=O)c2ccc(-c3cncc(OCC)n3)cc2F)CC1)NN(S)C1CC1
InChIInChI=1S/C25H29FN6O2S/c1-4-6-22(28-16(3)31-32(35)18-8-9-18)25(11-12-25)30-24(33)19-10-7-17(13-20(19)26)21-14-27-15-23(29-21)34-5-2/h4,6-7,10,13-15,18,31,35H,3,5,8-9,11-12H2,1-2H3,(H,30,33)/b6-4-,28-22+
InChIKeyHKKAKMZMBVCELP-SLFXTNDKSA-N
MW496.61 g/mol
LogP4.25
Rot. Bonds11

About N-[1-[(E)-N-[1-(2-cyclopropyl-2-sulfanylhydrazinyl)ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide

N-[1-[(E)-N-[1-(2-cyclopropyl-2-sulfanylhydrazinyl)ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide (PubChem CID 156706754) has the molecular formula C25H29FN6O2S and a molecular weight of 496.61 g/mol. Its IUPAC name is N-[1-[(E)-N-[1-(2-cyclopropyl-2-sulfanylhydrazinyl)ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[(E)-N-[1-(2-cyclopropyl-2-sulfanylhydrazinyl)ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide
PubChem CID156706754
Molecular FormulaC25H29FN6O2S
Molecular Weight496.61 g/mol
Exact Mass496.21
IUPAC NameN-[1-[(E)-N-[1-(2-cyclopropyl-2-sulfanylhydrazinyl)ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide
SMILESC=C(/N=C(\C=C/C)C1(NC(=O)c2ccc(-c3cncc(OCC)n3)cc2F)CC1)NN(S)C1CC1
InChIInChI=1S/C25H29FN6O2S/c1-4-6-22(28-16(3)31-32(35)18-8-9-18)25(11-12-25)30-24(33)19-10-7-17(13-20(19)26)21-14-27-15-23(29-21)34-5-2/h4,6-7,10,13-15,18,31,35H,3,5,8-9,11-12H2,1-2H3,(H,30,33)/b6-4-,28-22+
InChIKeyHKKAKMZMBVCELP-SLFXTNDKSA-N
XLogP4.25
TPSA91.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(E)-N-[1-(2-cyclopropyl-2-sulfanylhydrazinyl)ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide?
The IUPAC name of N-[1-[(E)-N-[1-(2-cyclopropyl-2-sulfanylhydrazinyl)ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide (CID 156706754) is N-[1-[(E)-N-[1-(2-cyclopropyl-2-sulfanylhydrazinyl)ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide.
What is the SMILES notation for N-[1-[(E)-N-[1-(2-cyclopropyl-2-sulfanylhydrazinyl)ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide?
The canonical SMILES for N-[1-[(E)-N-[1-(2-cyclopropyl-2-sulfanylhydrazinyl)ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide is C=C(/N=C(\C=C/C)C1(NC(=O)c2ccc(-c3cncc(OCC)n3)cc2F)CC1)NN(S)C1CC1.
What is the InChIKey of N-[1-[(E)-N-[1-(2-cyclopropyl-2-sulfanylhydrazinyl)ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide?
The InChIKey is HKKAKMZMBVCELP-SLFXTNDKSA-N. The full InChI is InChI=1S/C25H29FN6O2S/c1-4-6-22(28-16(3)31-32(35)18-8-9-18)25(11-12-25)30-24(33)19-10-7-17(13-20(19)26)21-14-27-15-23(29-21)34-5-2/h4,6-7,10,13-15,18,31,35H,3,5,8-9,11-12H2,1-2H3,(H,30,33)/b6-4-,28-22+.
What are the key properties of N-[1-[(E)-N-[1-(2-cyclopropyl-2-sulfanylhydrazinyl)ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide?
N-[1-[(E)-N-[1-(2-cyclopropyl-2-sulfanylhydrazinyl)ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide has a molecular weight of 496.61 g/mol, XLogP of 4.25, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(E)-N-[1-(2-cyclopropyl-2-sulfanylhydrazinyl)ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]cyclopropyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide is sourced from PubChem (CID 156706754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).