1-(3,4-dihydro-2H-pyrrol-2-yl)-4-[2-[(3-fluorocyclopenta-1,4-dien-1-yl)methyl-[2-(4-fluoro-3-methylphenyl)-2-iminoethyl]amino]acetyl]piperazin-2-one

C25H29F2N5O2 — CID 123181933

IUPAC1-(3,4-dihydro-2H-pyrrol-2-yl)-4-[2-[(3-fluorocyclopenta-1,4-dien-1-yl)methyl-[2-(4-fluoro-3-methylphenyl)-2-iminoethyl]amino]acetyl]piperazin-2-one
SMILES[H]/N=C(/CN(CC(=O)N1CCN(C2CCC=N2)C(=O)C1)CC1=CC(F)C=C1)c1ccc(F)c(C)c1
InChIInChI=1S/C25H29F2N5O2/c1-17-11-19(5-7-21(17)27)22(28)14-30(13-18-4-6-20(26)12-18)15-24(33)31-9-10-32(25(34)16-31)23-3-2-8-29-23/h4-8,11-12,20,23,28H,2-3,9-10,13-16H2,1H3/b28-22-
InChIKeyAQHXUTMKSBLLSZ-SLMZUGIISA-N
MW469.54 g/mol
LogP2.50
Rot. Bonds8

About 1-(3,4-dihydro-2H-pyrrol-2-yl)-4-[2-[(3-fluorocyclopenta-1,4-dien-1-yl)methyl-[2-(4-fluoro-3-methylphenyl)-2-iminoethyl]amino]acetyl]piperazin-2-one

1-(3,4-dihydro-2H-pyrrol-2-yl)-4-[2-[(3-fluorocyclopenta-1,4-dien-1-yl)methyl-[2-(4-fluoro-3-methylphenyl)-2-iminoethyl]amino]acetyl]piperazin-2-one (PubChem CID 123181933) has the molecular formula C25H29F2N5O2 and a molecular weight of 469.54 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyrrol-2-yl)-4-[2-[(3-fluorocyclopenta-1,4-dien-1-yl)methyl-[2-(4-fluoro-3-methylphenyl)-2-iminoethyl]amino]acetyl]piperazin-2-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyrrol-2-yl)-4-[2-[(3-fluorocyclopenta-1,4-dien-1-yl)methyl-[2-(4-fluoro-3-methylphenyl)-2-iminoethyl]amino]acetyl]piperazin-2-one
PubChem CID123181933
Molecular FormulaC25H29F2N5O2
Molecular Weight469.54 g/mol
Exact Mass469.23
IUPAC Name1-(3,4-dihydro-2H-pyrrol-2-yl)-4-[2-[(3-fluorocyclopenta-1,4-dien-1-yl)methyl-[2-(4-fluoro-3-methylphenyl)-2-iminoethyl]amino]acetyl]piperazin-2-one
SMILES[H]/N=C(/CN(CC(=O)N1CCN(C2CCC=N2)C(=O)C1)CC1=CC(F)C=C1)c1ccc(F)c(C)c1
InChIInChI=1S/C25H29F2N5O2/c1-17-11-19(5-7-21(17)27)22(28)14-30(13-18-4-6-20(26)12-18)15-24(33)31-9-10-32(25(34)16-31)23-3-2-8-29-23/h4-8,11-12,20,23,28H,2-3,9-10,13-16H2,1H3/b28-22-
InChIKeyAQHXUTMKSBLLSZ-SLMZUGIISA-N
XLogP2.50
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyrrol-2-yl)-4-[2-[(3-fluorocyclopenta-1,4-dien-1-yl)methyl-[2-(4-fluoro-3-methylphenyl)-2-iminoethyl]amino]acetyl]piperazin-2-one?
The IUPAC name of 1-(3,4-dihydro-2H-pyrrol-2-yl)-4-[2-[(3-fluorocyclopenta-1,4-dien-1-yl)methyl-[2-(4-fluoro-3-methylphenyl)-2-iminoethyl]amino]acetyl]piperazin-2-one (CID 123181933) is 1-(3,4-dihydro-2H-pyrrol-2-yl)-4-[2-[(3-fluorocyclopenta-1,4-dien-1-yl)methyl-[2-(4-fluoro-3-methylphenyl)-2-iminoethyl]amino]acetyl]piperazin-2-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyrrol-2-yl)-4-[2-[(3-fluorocyclopenta-1,4-dien-1-yl)methyl-[2-(4-fluoro-3-methylphenyl)-2-iminoethyl]amino]acetyl]piperazin-2-one?
The canonical SMILES for 1-(3,4-dihydro-2H-pyrrol-2-yl)-4-[2-[(3-fluorocyclopenta-1,4-dien-1-yl)methyl-[2-(4-fluoro-3-methylphenyl)-2-iminoethyl]amino]acetyl]piperazin-2-one is [H]/N=C(/CN(CC(=O)N1CCN(C2CCC=N2)C(=O)C1)CC1=CC(F)C=C1)c1ccc(F)c(C)c1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyrrol-2-yl)-4-[2-[(3-fluorocyclopenta-1,4-dien-1-yl)methyl-[2-(4-fluoro-3-methylphenyl)-2-iminoethyl]amino]acetyl]piperazin-2-one?
The InChIKey is AQHXUTMKSBLLSZ-SLMZUGIISA-N. The full InChI is InChI=1S/C25H29F2N5O2/c1-17-11-19(5-7-21(17)27)22(28)14-30(13-18-4-6-20(26)12-18)15-24(33)31-9-10-32(25(34)16-31)23-3-2-8-29-23/h4-8,11-12,20,23,28H,2-3,9-10,13-16H2,1H3/b28-22-.
What are the key properties of 1-(3,4-dihydro-2H-pyrrol-2-yl)-4-[2-[(3-fluorocyclopenta-1,4-dien-1-yl)methyl-[2-(4-fluoro-3-methylphenyl)-2-iminoethyl]amino]acetyl]piperazin-2-one?
1-(3,4-dihydro-2H-pyrrol-2-yl)-4-[2-[(3-fluorocyclopenta-1,4-dien-1-yl)methyl-[2-(4-fluoro-3-methylphenyl)-2-iminoethyl]amino]acetyl]piperazin-2-one has a molecular weight of 469.54 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-pyrrol-2-yl)-4-[2-[(3-fluorocyclopenta-1,4-dien-1-yl)methyl-[2-(4-fluoro-3-methylphenyl)-2-iminoethyl]amino]acetyl]piperazin-2-one is sourced from PubChem (CID 123181933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).