(2S)-3-cyclohexyl-2-[3-(2,3-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide

C26H34F2N4O4 — CID 143878582

IUPAC(2S)-3-cyclohexyl-2-[3-(2,3-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide
SMILES[H]/N=C(\C=C/NCC(C)(C)O)NC(=O)[C@H](CC1CCCCC1)N1CC(Oc2cccc(F)c2F)=CC1=O
InChIInChI=1S/C26H34F2N4O4/c1-26(2,35)16-30-12-11-22(29)31-25(34)20(13-17-7-4-3-5-8-17)32-15-18(14-23(32)33)36-21-10-6-9-19(27)24(21)28/h6,9-12,14,17,20,30,35H,3-5,7-8,13,15-16H2,1-2H3,(H2,29,31,34)/b12-11-/t20-/m0/s1
InChIKeyVVXUWXLFOHBVRJ-DUQGCJEPSA-N
MW504.58 g/mol
LogP3.38
Rot. Bonds10

About (2S)-3-cyclohexyl-2-[3-(2,3-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide

(2S)-3-cyclohexyl-2-[3-(2,3-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide (PubChem CID 143878582) has the molecular formula C26H34F2N4O4 and a molecular weight of 504.58 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[3-(2,3-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-[3-(2,3-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide
PubChem CID143878582
Molecular FormulaC26H34F2N4O4
Molecular Weight504.58 g/mol
Exact Mass504.25
IUPAC Name(2S)-3-cyclohexyl-2-[3-(2,3-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide
SMILES[H]/N=C(\C=C/NCC(C)(C)O)NC(=O)[C@H](CC1CCCCC1)N1CC(Oc2cccc(F)c2F)=CC1=O
InChIInChI=1S/C26H34F2N4O4/c1-26(2,35)16-30-12-11-22(29)31-25(34)20(13-17-7-4-3-5-8-17)32-15-18(14-23(32)33)36-21-10-6-9-19(27)24(21)28/h6,9-12,14,17,20,30,35H,3-5,7-8,13,15-16H2,1-2H3,(H2,29,31,34)/b12-11-/t20-/m0/s1
InChIKeyVVXUWXLFOHBVRJ-DUQGCJEPSA-N
XLogP3.38
TPSA114.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (2S)-3-cyclohexyl-2-[3-(2,3-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide?
The IUPAC name of (2S)-3-cyclohexyl-2-[3-(2,3-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide (CID 143878582) is (2S)-3-cyclohexyl-2-[3-(2,3-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide.
What is the SMILES notation for (2S)-3-cyclohexyl-2-[3-(2,3-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide?
The canonical SMILES for (2S)-3-cyclohexyl-2-[3-(2,3-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide is [H]/N=C(\C=C/NCC(C)(C)O)NC(=O)[C@H](CC1CCCCC1)N1CC(Oc2cccc(F)c2F)=CC1=O.
What is the InChIKey of (2S)-3-cyclohexyl-2-[3-(2,3-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide?
The InChIKey is VVXUWXLFOHBVRJ-DUQGCJEPSA-N. The full InChI is InChI=1S/C26H34F2N4O4/c1-26(2,35)16-30-12-11-22(29)31-25(34)20(13-17-7-4-3-5-8-17)32-15-18(14-23(32)33)36-21-10-6-9-19(27)24(21)28/h6,9-12,14,17,20,30,35H,3-5,7-8,13,15-16H2,1-2H3,(H2,29,31,34)/b12-11-/t20-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-[3-(2,3-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide?
(2S)-3-cyclohexyl-2-[3-(2,3-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide has a molecular weight of 504.58 g/mol, XLogP of 3.38, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-[3-(2,3-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide is sourced from PubChem (CID 143878582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).