4-[[4-[(3,5-difluorophenyl)methyl]pyrrolidin-3-yl]methyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]butanoic acid

C26H29F2N3O4 — CID 23653280

IUPAC4-[[4-[(3,5-difluorophenyl)methyl]pyrrolidin-3-yl]methyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCN(CC1CNCC1Cc1cc(F)cc(F)c1)C(=O)C1CC(=O)Nc2ccccc21
InChIInChI=1S/C26H29F2N3O4/c27-19-9-16(10-20(28)11-19)8-17-13-29-14-18(17)15-31(7-3-6-25(33)34)26(35)22-12-24(32)30-23-5-2-1-4-21(22)23/h1-2,4-5,9-11,17-18,22,29H,3,6-8,12-15H2,(H,30,32)(H,33,34)
InChIKeyMFXHSDVYSCMHQM-UHFFFAOYSA-N
MW485.53 g/mol
LogP3.16
Rot. Bonds9

About 4-[[4-[(3,5-difluorophenyl)methyl]pyrrolidin-3-yl]methyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]butanoic acid

4-[[4-[(3,5-difluorophenyl)methyl]pyrrolidin-3-yl]methyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]butanoic acid (PubChem CID 23653280) has the molecular formula C26H29F2N3O4 and a molecular weight of 485.53 g/mol. Its IUPAC name is 4-[[4-[(3,5-difluorophenyl)methyl]pyrrolidin-3-yl]methyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-[(3,5-difluorophenyl)methyl]pyrrolidin-3-yl]methyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]butanoic acid
PubChem CID23653280
Molecular FormulaC26H29F2N3O4
Molecular Weight485.53 g/mol
Exact Mass485.21
IUPAC Name4-[[4-[(3,5-difluorophenyl)methyl]pyrrolidin-3-yl]methyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCN(CC1CNCC1Cc1cc(F)cc(F)c1)C(=O)C1CC(=O)Nc2ccccc21
InChIInChI=1S/C26H29F2N3O4/c27-19-9-16(10-20(28)11-19)8-17-13-29-14-18(17)15-31(7-3-6-25(33)34)26(35)22-12-24(32)30-23-5-2-1-4-21(22)23/h1-2,4-5,9-11,17-18,22,29H,3,6-8,12-15H2,(H,30,32)(H,33,34)
InChIKeyMFXHSDVYSCMHQM-UHFFFAOYSA-N
XLogP3.16
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3,5-difluorophenyl)methyl]pyrrolidin-3-yl]methyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[[4-[(3,5-difluorophenyl)methyl]pyrrolidin-3-yl]methyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]butanoic acid (CID 23653280) is 4-[[4-[(3,5-difluorophenyl)methyl]pyrrolidin-3-yl]methyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[[4-[(3,5-difluorophenyl)methyl]pyrrolidin-3-yl]methyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[[4-[(3,5-difluorophenyl)methyl]pyrrolidin-3-yl]methyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]butanoic acid is O=C(O)CCCN(CC1CNCC1Cc1cc(F)cc(F)c1)C(=O)C1CC(=O)Nc2ccccc21.
What is the InChIKey of 4-[[4-[(3,5-difluorophenyl)methyl]pyrrolidin-3-yl]methyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]butanoic acid?
The InChIKey is MFXHSDVYSCMHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O4/c27-19-9-16(10-20(28)11-19)8-17-13-29-14-18(17)15-31(7-3-6-25(33)34)26(35)22-12-24(32)30-23-5-2-1-4-21(22)23/h1-2,4-5,9-11,17-18,22,29H,3,6-8,12-15H2,(H,30,32)(H,33,34).
What are the key properties of 4-[[4-[(3,5-difluorophenyl)methyl]pyrrolidin-3-yl]methyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]butanoic acid?
4-[[4-[(3,5-difluorophenyl)methyl]pyrrolidin-3-yl]methyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]butanoic acid has a molecular weight of 485.53 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3,5-difluorophenyl)methyl]pyrrolidin-3-yl]methyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 23653280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).