1-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-propan-2-ylcyclopropane-1-carboxamide

C26H35FN4O5 — CID 163501496

IUPAC1-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-propan-2-ylcyclopropane-1-carboxamide
SMILES[H]/N=C(\C=C/NCC(C)(C)O)NC(=O)C1(N2CC(Oc3cccc(OCC)c3F)=CC2=O)CC1C(C)C
InChIInChI=1S/C26H35FN4O5/c1-6-35-19-8-7-9-20(23(19)27)36-17-12-22(32)31(14-17)26(13-18(26)16(2)3)24(33)30-21(28)10-11-29-15-25(4,5)34/h7-12,16,18,29,34H,6,13-15H2,1-5H3,(H2,28,30,33)/b11-10-
InChIKeyCVCXYYUTRXASNL-KHPPLWFESA-N
MW502.59 g/mol
LogP2.71
Rot. Bonds11

About 1-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-propan-2-ylcyclopropane-1-carboxamide

1-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-propan-2-ylcyclopropane-1-carboxamide (PubChem CID 163501496) has the molecular formula C26H35FN4O5 and a molecular weight of 502.59 g/mol. Its IUPAC name is 1-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-propan-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-propan-2-ylcyclopropane-1-carboxamide
PubChem CID163501496
Molecular FormulaC26H35FN4O5
Molecular Weight502.59 g/mol
Exact Mass502.26
IUPAC Name1-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-propan-2-ylcyclopropane-1-carboxamide
SMILES[H]/N=C(\C=C/NCC(C)(C)O)NC(=O)C1(N2CC(Oc3cccc(OCC)c3F)=CC2=O)CC1C(C)C
InChIInChI=1S/C26H35FN4O5/c1-6-35-19-8-7-9-20(23(19)27)36-17-12-22(32)31(14-17)26(13-18(26)16(2)3)24(33)30-21(28)10-11-29-15-25(4,5)34/h7-12,16,18,29,34H,6,13-15H2,1-5H3,(H2,28,30,33)/b11-10-
InChIKeyCVCXYYUTRXASNL-KHPPLWFESA-N
XLogP2.71
TPSA123.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 1-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-propan-2-ylcyclopropane-1-carboxamide?
The IUPAC name of 1-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-propan-2-ylcyclopropane-1-carboxamide (CID 163501496) is 1-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-propan-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-propan-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for 1-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-propan-2-ylcyclopropane-1-carboxamide is [H]/N=C(\C=C/NCC(C)(C)O)NC(=O)C1(N2CC(Oc3cccc(OCC)c3F)=CC2=O)CC1C(C)C.
What is the InChIKey of 1-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-propan-2-ylcyclopropane-1-carboxamide?
The InChIKey is CVCXYYUTRXASNL-KHPPLWFESA-N. The full InChI is InChI=1S/C26H35FN4O5/c1-6-35-19-8-7-9-20(23(19)27)36-17-12-22(32)31(14-17)26(13-18(26)16(2)3)24(33)30-21(28)10-11-29-15-25(4,5)34/h7-12,16,18,29,34H,6,13-15H2,1-5H3,(H2,28,30,33)/b11-10-.
What are the key properties of 1-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-propan-2-ylcyclopropane-1-carboxamide?
1-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-propan-2-ylcyclopropane-1-carboxamide has a molecular weight of 502.59 g/mol, XLogP of 2.71, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-propan-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 163501496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).