3-[(2S)-2-fluoropyrrolidin-1-yl]-N-[6-[3-[(2S)-2-fluoropyrrolidin-1-yl]propanoylamino]acridin-3-yl]propanamide

C27H31F2N5O2 — CID 53344206

IUPAC3-[(2S)-2-fluoropyrrolidin-1-yl]-N-[6-[3-[(2S)-2-fluoropyrrolidin-1-yl]propanoylamino]acridin-3-yl]propanamide
SMILESO=C(CCN1CCC[C@@H]1F)Nc1ccc2cc3ccc(NC(=O)CCN4CCC[C@@H]4F)cc3nc2c1
InChIInChI=1S/C27H31F2N5O2/c28-24-3-1-11-33(24)13-9-26(35)30-20-7-5-18-15-19-6-8-21(17-23(19)32-22(18)16-20)31-27(36)10-14-34-12-2-4-25(34)29/h5-8,15-17,24-25H,1-4,9-14H2,(H,30,35)(H,31,36)/t24-,25-/m1/s1
InChIKeyDDEONNUXXBKFPF-JWQCQUIFSA-N
MW495.57 g/mol
LogP4.83
Rot. Bonds8

About 3-[(2S)-2-fluoropyrrolidin-1-yl]-N-[6-[3-[(2S)-2-fluoropyrrolidin-1-yl]propanoylamino]acridin-3-yl]propanamide

3-[(2S)-2-fluoropyrrolidin-1-yl]-N-[6-[3-[(2S)-2-fluoropyrrolidin-1-yl]propanoylamino]acridin-3-yl]propanamide (PubChem CID 53344206) has the molecular formula C27H31F2N5O2 and a molecular weight of 495.57 g/mol. Its IUPAC name is 3-[(2S)-2-fluoropyrrolidin-1-yl]-N-[6-[3-[(2S)-2-fluoropyrrolidin-1-yl]propanoylamino]acridin-3-yl]propanamide.

Molecular Properties

Compound Name3-[(2S)-2-fluoropyrrolidin-1-yl]-N-[6-[3-[(2S)-2-fluoropyrrolidin-1-yl]propanoylamino]acridin-3-yl]propanamide
PubChem CID53344206
Molecular FormulaC27H31F2N5O2
Molecular Weight495.57 g/mol
Exact Mass495.24
IUPAC Name3-[(2S)-2-fluoropyrrolidin-1-yl]-N-[6-[3-[(2S)-2-fluoropyrrolidin-1-yl]propanoylamino]acridin-3-yl]propanamide
SMILESO=C(CCN1CCC[C@@H]1F)Nc1ccc2cc3ccc(NC(=O)CCN4CCC[C@@H]4F)cc3nc2c1
InChIInChI=1S/C27H31F2N5O2/c28-24-3-1-11-33(24)13-9-26(35)30-20-7-5-18-15-19-6-8-21(17-23(19)32-22(18)16-20)31-27(36)10-14-34-12-2-4-25(34)29/h5-8,15-17,24-25H,1-4,9-14H2,(H,30,35)(H,31,36)/t24-,25-/m1/s1
InChIKeyDDEONNUXXBKFPF-JWQCQUIFSA-N
XLogP4.83
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylpiperidin-1-yl)-N-[6-[3-(4-methylpiperidin-1-yl)propanoylamino]acridin-3-yl]propanamide
CID 24963056
2-(4-hydroxypiperidin-1-yl)-N-[6-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]acridin-3-yl]acetamide;hydrate
CID 21438217
N-[9-methyl-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide
CID 59868948
N-[9-(cycloheptylamino)-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide
CID 10120705
N-(3-fluorophenyl)-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 62736577
3-(1,7,7-trimethyl-3-azabicyclo[3.3.1]nonan-3-yl)-N-[6-[3-(1,7,7-trimethyl-3-azabicyclo[3.3.1]nonan-3-yl)propanoylamino]acridin-3-yl]propanamide
CID 46883408
bis(2-thiomorpholin-4-yl-N-[6-[(2-thiomorpholin-4-ylacetyl)amino]acridin-3-yl]acetamide);hydrate
CID 88824310
(2S)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pyrrolidine-2-carboxylic acid
CID 119910626
(2S)-1-[3-(4-methoxyanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid
CID 119910408
2-morpholin-4-yl-N-[6-[(2-morpholin-4-ylacetyl)amino]acridin-3-yl]acetamide;dihydrate;trihydrochloride
CID 21438204
1-[3-(4-chloroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid
CID 122099678
N-(3-fluorophenyl)-3-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propanamide
CID 124752690

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-fluoropyrrolidin-1-yl]-N-[6-[3-[(2S)-2-fluoropyrrolidin-1-yl]propanoylamino]acridin-3-yl]propanamide?
The IUPAC name of 3-[(2S)-2-fluoropyrrolidin-1-yl]-N-[6-[3-[(2S)-2-fluoropyrrolidin-1-yl]propanoylamino]acridin-3-yl]propanamide (CID 53344206) is 3-[(2S)-2-fluoropyrrolidin-1-yl]-N-[6-[3-[(2S)-2-fluoropyrrolidin-1-yl]propanoylamino]acridin-3-yl]propanamide.
What is the SMILES notation for 3-[(2S)-2-fluoropyrrolidin-1-yl]-N-[6-[3-[(2S)-2-fluoropyrrolidin-1-yl]propanoylamino]acridin-3-yl]propanamide?
The canonical SMILES for 3-[(2S)-2-fluoropyrrolidin-1-yl]-N-[6-[3-[(2S)-2-fluoropyrrolidin-1-yl]propanoylamino]acridin-3-yl]propanamide is O=C(CCN1CCC[C@@H]1F)Nc1ccc2cc3ccc(NC(=O)CCN4CCC[C@@H]4F)cc3nc2c1.
What is the InChIKey of 3-[(2S)-2-fluoropyrrolidin-1-yl]-N-[6-[3-[(2S)-2-fluoropyrrolidin-1-yl]propanoylamino]acridin-3-yl]propanamide?
The InChIKey is DDEONNUXXBKFPF-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H31F2N5O2/c28-24-3-1-11-33(24)13-9-26(35)30-20-7-5-18-15-19-6-8-21(17-23(19)32-22(18)16-20)31-27(36)10-14-34-12-2-4-25(34)29/h5-8,15-17,24-25H,1-4,9-14H2,(H,30,35)(H,31,36)/t24-,25-/m1/s1.
What are the key properties of 3-[(2S)-2-fluoropyrrolidin-1-yl]-N-[6-[3-[(2S)-2-fluoropyrrolidin-1-yl]propanoylamino]acridin-3-yl]propanamide?
3-[(2S)-2-fluoropyrrolidin-1-yl]-N-[6-[3-[(2S)-2-fluoropyrrolidin-1-yl]propanoylamino]acridin-3-yl]propanamide has a molecular weight of 495.57 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-fluoropyrrolidin-1-yl]-N-[6-[3-[(2S)-2-fluoropyrrolidin-1-yl]propanoylamino]acridin-3-yl]propanamide is sourced from PubChem (CID 53344206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).