N-[(3,4-difluorophenyl)-(8-hydroxy-2-pyrrolidin-1-ylquinolin-7-yl)methyl]-3-methylbutanamide

C25H27F2N3O2 — CID 57383832

IUPACN-[(3,4-difluorophenyl)-(8-hydroxy-2-pyrrolidin-1-ylquinolin-7-yl)methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(c1ccc(F)c(F)c1)c1ccc2ccc(N3CCCC3)nc2c1O
InChIInChI=1S/C25H27F2N3O2/c1-15(2)13-22(31)29-23(17-6-9-19(26)20(27)14-17)18-8-5-16-7-10-21(28-24(16)25(18)32)30-11-3-4-12-30/h5-10,14-15,23,32H,3-4,11-13H2,1-2H3,(H,29,31)
InChIKeyRYNVRKOWUGYBEL-UHFFFAOYSA-N
MW439.51 g/mol
LogP5.07
Rot. Bonds6

About N-[(3,4-difluorophenyl)-(8-hydroxy-2-pyrrolidin-1-ylquinolin-7-yl)methyl]-3-methylbutanamide

N-[(3,4-difluorophenyl)-(8-hydroxy-2-pyrrolidin-1-ylquinolin-7-yl)methyl]-3-methylbutanamide (PubChem CID 57383832) has the molecular formula C25H27F2N3O2 and a molecular weight of 439.51 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)-(8-hydroxy-2-pyrrolidin-1-ylquinolin-7-yl)methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)-(8-hydroxy-2-pyrrolidin-1-ylquinolin-7-yl)methyl]-3-methylbutanamide
PubChem CID57383832
Molecular FormulaC25H27F2N3O2
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC NameN-[(3,4-difluorophenyl)-(8-hydroxy-2-pyrrolidin-1-ylquinolin-7-yl)methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(c1ccc(F)c(F)c1)c1ccc2ccc(N3CCCC3)nc2c1O
InChIInChI=1S/C25H27F2N3O2/c1-15(2)13-22(31)29-23(17-6-9-19(26)20(27)14-17)18-8-5-16-7-10-21(28-24(16)25(18)32)30-11-3-4-12-30/h5-10,14-15,23,32H,3-4,11-13H2,1-2H3,(H,29,31)
InChIKeyRYNVRKOWUGYBEL-UHFFFAOYSA-N
XLogP5.07
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide
CID 1084497
N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutanamide
CID 78778452
N-[(3,4-difluorophenyl)-(1-hydroxyquinolin-1-ium-7-yl)methyl]-3-methylbutanamide
CID 57383764
ethyl (2S)-2-[(8-fluoro-2-piperidin-1-ylquinolin-6-yl)carbamoylamino]propanoate
CID 95086547
ethyl (3R)-3-[(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate
CID 95086537
2-[1-(3,4-difluorophenyl)ethylamino]-N-propan-2-ylacetamide
CID 43398099
1-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-3-propylurea
CID 53110728
1-(4-chlorophenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea
CID 53110693
N-[1-(3,4-difluorophenyl)-2-methyl-2-pyrrolidin-1-ylpropyl]propanamide
CID 155948209
1-(4-ethoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea
CID 53110709
N-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-2-methylbenzamide
CID 50830209
N-[(S)-(4-chlorophenyl)-(8-hydroxyquinolin-7-yl)methyl]acetamide
CID 711204

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)-(8-hydroxy-2-pyrrolidin-1-ylquinolin-7-yl)methyl]-3-methylbutanamide?
The IUPAC name of N-[(3,4-difluorophenyl)-(8-hydroxy-2-pyrrolidin-1-ylquinolin-7-yl)methyl]-3-methylbutanamide (CID 57383832) is N-[(3,4-difluorophenyl)-(8-hydroxy-2-pyrrolidin-1-ylquinolin-7-yl)methyl]-3-methylbutanamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)-(8-hydroxy-2-pyrrolidin-1-ylquinolin-7-yl)methyl]-3-methylbutanamide?
The canonical SMILES for N-[(3,4-difluorophenyl)-(8-hydroxy-2-pyrrolidin-1-ylquinolin-7-yl)methyl]-3-methylbutanamide is CC(C)CC(=O)NC(c1ccc(F)c(F)c1)c1ccc2ccc(N3CCCC3)nc2c1O.
What is the InChIKey of N-[(3,4-difluorophenyl)-(8-hydroxy-2-pyrrolidin-1-ylquinolin-7-yl)methyl]-3-methylbutanamide?
The InChIKey is RYNVRKOWUGYBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O2/c1-15(2)13-22(31)29-23(17-6-9-19(26)20(27)14-17)18-8-5-16-7-10-21(28-24(16)25(18)32)30-11-3-4-12-30/h5-10,14-15,23,32H,3-4,11-13H2,1-2H3,(H,29,31).
What are the key properties of N-[(3,4-difluorophenyl)-(8-hydroxy-2-pyrrolidin-1-ylquinolin-7-yl)methyl]-3-methylbutanamide?
N-[(3,4-difluorophenyl)-(8-hydroxy-2-pyrrolidin-1-ylquinolin-7-yl)methyl]-3-methylbutanamide has a molecular weight of 439.51 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)-(8-hydroxy-2-pyrrolidin-1-ylquinolin-7-yl)methyl]-3-methylbutanamide is sourced from PubChem (CID 57383832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).