(2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-(3-hydroxypropylamino)prop-2-enimidoyl]-4-methylpentanamide

C25H34F2N4O5 — CID 143878599

IUPAC(2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-(3-hydroxypropylamino)prop-2-enimidoyl]-4-methylpentanamide
SMILES[H]/N=C(\C=C/NCCCO)NC(=O)[C@H](CC(C)C)N1CC(Oc2c(F)ccc(OC(C)C)c2F)=CC1=O
InChIInChI=1S/C25H34F2N4O5/c1-15(2)12-19(25(34)30-21(28)8-10-29-9-5-11-32)31-14-17(13-22(31)33)36-24-18(26)6-7-20(23(24)27)35-16(3)4/h6-8,10,13,15-16,19,29,32H,5,9,11-12,14H2,1-4H3,(H2,28,30,34)/b10-8-/t19-/m0/s1
InChIKeyWAYHBNYJOIXSDU-QIBOZCLASA-N
MW508.57 g/mol
LogP2.85
Rot. Bonds13

About (2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-(3-hydroxypropylamino)prop-2-enimidoyl]-4-methylpentanamide

(2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-(3-hydroxypropylamino)prop-2-enimidoyl]-4-methylpentanamide (PubChem CID 143878599) has the molecular formula C25H34F2N4O5 and a molecular weight of 508.57 g/mol. Its IUPAC name is (2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-(3-hydroxypropylamino)prop-2-enimidoyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-(3-hydroxypropylamino)prop-2-enimidoyl]-4-methylpentanamide
PubChem CID143878599
Molecular FormulaC25H34F2N4O5
Molecular Weight508.57 g/mol
Exact Mass508.25
IUPAC Name(2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-(3-hydroxypropylamino)prop-2-enimidoyl]-4-methylpentanamide
SMILES[H]/N=C(\C=C/NCCCO)NC(=O)[C@H](CC(C)C)N1CC(Oc2c(F)ccc(OC(C)C)c2F)=CC1=O
InChIInChI=1S/C25H34F2N4O5/c1-15(2)12-19(25(34)30-21(28)8-10-29-9-5-11-32)31-14-17(13-22(31)33)36-24-18(26)6-7-20(23(24)27)35-16(3)4/h6-8,10,13,15-16,19,29,32H,5,9,11-12,14H2,1-4H3,(H2,28,30,34)/b10-8-/t19-/m0/s1
InChIKeyWAYHBNYJOIXSDU-QIBOZCLASA-N
XLogP2.85
TPSA123.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-(3-hydroxypropylamino)prop-2-enimidoyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-(3-hydroxypropylamino)prop-2-enimidoyl]-4-methylpentanamide (CID 143878599) is (2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-(3-hydroxypropylamino)prop-2-enimidoyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-(3-hydroxypropylamino)prop-2-enimidoyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-(3-hydroxypropylamino)prop-2-enimidoyl]-4-methylpentanamide is [H]/N=C(\C=C/NCCCO)NC(=O)[C@H](CC(C)C)N1CC(Oc2c(F)ccc(OC(C)C)c2F)=CC1=O.
What is the InChIKey of (2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-(3-hydroxypropylamino)prop-2-enimidoyl]-4-methylpentanamide?
The InChIKey is WAYHBNYJOIXSDU-QIBOZCLASA-N. The full InChI is InChI=1S/C25H34F2N4O5/c1-15(2)12-19(25(34)30-21(28)8-10-29-9-5-11-32)31-14-17(13-22(31)33)36-24-18(26)6-7-20(23(24)27)35-16(3)4/h6-8,10,13,15-16,19,29,32H,5,9,11-12,14H2,1-4H3,(H2,28,30,34)/b10-8-/t19-/m0/s1.
What are the key properties of (2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-(3-hydroxypropylamino)prop-2-enimidoyl]-4-methylpentanamide?
(2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-(3-hydroxypropylamino)prop-2-enimidoyl]-4-methylpentanamide has a molecular weight of 508.57 g/mol, XLogP of 2.85, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2,6-difluoro-3-propan-2-yloxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-(3-hydroxypropylamino)prop-2-enimidoyl]-4-methylpentanamide is sourced from PubChem (CID 143878599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).