1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinolin-6-yl]urea

C23H23F2N5O3 — CID 129386531

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinolin-6-yl]urea
SMILESCN(C)[C@@H]1CCN(c2ccc3cc(NC(=O)Nc4ccc5c(c4)OC(F)(F)O5)ccc3n2)C1
InChIInChI=1S/C23H23F2N5O3/c1-29(2)17-9-10-30(13-17)21-8-3-14-11-15(4-6-18(14)28-21)26-22(31)27-16-5-7-19-20(12-16)33-23(24,25)32-19/h3-8,11-12,17H,9-10,13H2,1-2H3,(H2,26,27,31)/t17-/m1/s1
InChIKeyBWEMJIXYFRHDMR-QGZVFWFLSA-N
MW455.47 g/mol
LogP4.34
Rot. Bonds4

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinolin-6-yl]urea

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinolin-6-yl]urea (PubChem CID 129386531) has the molecular formula C23H23F2N5O3 and a molecular weight of 455.47 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinolin-6-yl]urea.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinolin-6-yl]urea
PubChem CID129386531
Molecular FormulaC23H23F2N5O3
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinolin-6-yl]urea
SMILESCN(C)[C@@H]1CCN(c2ccc3cc(NC(=O)Nc4ccc5c(c4)OC(F)(F)O5)ccc3n2)C1
InChIInChI=1S/C23H23F2N5O3/c1-29(2)17-9-10-30(13-17)21-8-3-14-11-15(4-6-18(14)28-21)26-22(31)27-16-5-7-19-20(12-16)33-23(24,25)32-19/h3-8,11-12,17H,9-10,13H2,1-2H3,(H2,26,27,31)/t17-/m1/s1
InChIKeyBWEMJIXYFRHDMR-QGZVFWFLSA-N
XLogP4.34
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-fluorophenyl)-N-[2-[3-[methyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]quinolin-6-yl]pyrimidine-2-carboxamide
CID 23111873
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(thian-4-yl)piperazine-1-carboxamide
CID 118785955
N-[2-[3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]quinolin-6-yl]-5-phenylpyrimidine-2-carboxamide
CID 23111907
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carboxamide
CID 75461125
1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904442
1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 10195014
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[(1S)-1-hydroxyethyl]piperidine-1-carboxamide
CID 95312643
methyl-[(3R)-1-(6-nitroquinolin-2-yl)pyrrolidin-3-yl]carbamic acid
CID 69058174
1-(3-chlorophenyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
CID 132846933
5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-[1,3]thiazolo[5,4-b]pyridine-2-carboxamide
CID 170747701
1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(4-ethylphenyl)urea
CID 22018875
(2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid
CID 78971830

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinolin-6-yl]urea?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinolin-6-yl]urea (CID 129386531) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinolin-6-yl]urea.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinolin-6-yl]urea?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinolin-6-yl]urea is CN(C)[C@@H]1CCN(c2ccc3cc(NC(=O)Nc4ccc5c(c4)OC(F)(F)O5)ccc3n2)C1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinolin-6-yl]urea?
The InChIKey is BWEMJIXYFRHDMR-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H23F2N5O3/c1-29(2)17-9-10-30(13-17)21-8-3-14-11-15(4-6-18(14)28-21)26-22(31)27-16-5-7-19-20(12-16)33-23(24,25)32-19/h3-8,11-12,17H,9-10,13H2,1-2H3,(H2,26,27,31)/t17-/m1/s1.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinolin-6-yl]urea?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinolin-6-yl]urea has a molecular weight of 455.47 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinolin-6-yl]urea is sourced from PubChem (CID 129386531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).