[(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2,3-difluorophenyl]-2-oxopiperidin-3-yl]urea

C18H25F2N5O2 — CID 142493475

IUPAC[(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2,3-difluorophenyl]-2-oxopiperidin-3-yl]urea
SMILESCN(C)C1CCN(c2ccc(N3CCC[C@@H](NC(N)=O)C3=O)c(F)c2F)C1
InChIInChI=1S/C18H25F2N5O2/c1-23(2)11-7-9-24(10-11)13-5-6-14(16(20)15(13)19)25-8-3-4-12(17(25)26)22-18(21)27/h5-6,11-12H,3-4,7-10H2,1-2H3,(H3,21,22,27)/t11?,12-/m1/s1
InChIKeyNYHFYSIGIRDSQX-PIJUOVFKSA-N
MW381.43 g/mol
LogP1.27
Rot. Bonds4

About [(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2,3-difluorophenyl]-2-oxopiperidin-3-yl]urea

[(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2,3-difluorophenyl]-2-oxopiperidin-3-yl]urea (PubChem CID 142493475) has the molecular formula C18H25F2N5O2 and a molecular weight of 381.43 g/mol. Its IUPAC name is [(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2,3-difluorophenyl]-2-oxopiperidin-3-yl]urea.

Molecular Properties

Compound Name[(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2,3-difluorophenyl]-2-oxopiperidin-3-yl]urea
PubChem CID142493475
Molecular FormulaC18H25F2N5O2
Molecular Weight381.43 g/mol
Exact Mass381.20
IUPAC Name[(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2,3-difluorophenyl]-2-oxopiperidin-3-yl]urea
SMILESCN(C)C1CCN(c2ccc(N3CCC[C@@H](NC(N)=O)C3=O)c(F)c2F)C1
InChIInChI=1S/C18H25F2N5O2/c1-23(2)11-7-9-24(10-11)13-5-6-14(16(20)15(13)19)25-8-3-4-12(17(25)26)22-18(21)27/h5-6,11-12H,3-4,7-10H2,1-2H3,(H3,21,22,27)/t11?,12-/m1/s1
InChIKeyNYHFYSIGIRDSQX-PIJUOVFKSA-N
XLogP1.27
TPSA81.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2,3-difluorophenyl]-2-oxopiperidin-3-yl]urea with MolForge

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Related Compounds

[(3R)-1-[2,3-difluoro-4-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea
CID 142493505
[(3R)-1-[2,3-difluoro-4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen
CID 142493470
1-[(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]-2-oxopiperidin-3-yl]-3-(2-fluorophenyl)urea
CID 154971473
[1-(4-bromo-2,3-difluorophenyl)-2-oxopiperidin-3-yl]carbamic acid
CID 155415178
1-(2-amino-4-fluorophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 63164395
3-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 63174789
4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
CID 63164456
[(3R)-1-[4-(3,3-difluoropiperidin-1-yl)phenyl]-2-oxopiperidin-3-yl]urea;molecular hydrogen
CID 142493531
2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluorobenzenecarbothioamide
CID 63673755
methyl 2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluorobenzoate
CID 63174925
3-amino-4-[3-(dimethylamino)piperidin-1-yl]-N-ethylbenzamide
CID 82990426
3-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]-N-ethylbenzamide
CID 83000134

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2,3-difluorophenyl]-2-oxopiperidin-3-yl]urea?
The IUPAC name of [(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2,3-difluorophenyl]-2-oxopiperidin-3-yl]urea (CID 142493475) is [(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2,3-difluorophenyl]-2-oxopiperidin-3-yl]urea.
What is the SMILES notation for [(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2,3-difluorophenyl]-2-oxopiperidin-3-yl]urea?
The canonical SMILES for [(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2,3-difluorophenyl]-2-oxopiperidin-3-yl]urea is CN(C)C1CCN(c2ccc(N3CCC[C@@H](NC(N)=O)C3=O)c(F)c2F)C1.
What is the InChIKey of [(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2,3-difluorophenyl]-2-oxopiperidin-3-yl]urea?
The InChIKey is NYHFYSIGIRDSQX-PIJUOVFKSA-N. The full InChI is InChI=1S/C18H25F2N5O2/c1-23(2)11-7-9-24(10-11)13-5-6-14(16(20)15(13)19)25-8-3-4-12(17(25)26)22-18(21)27/h5-6,11-12H,3-4,7-10H2,1-2H3,(H3,21,22,27)/t11?,12-/m1/s1.
What are the key properties of [(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2,3-difluorophenyl]-2-oxopiperidin-3-yl]urea?
[(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2,3-difluorophenyl]-2-oxopiperidin-3-yl]urea has a molecular weight of 381.43 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2,3-difluorophenyl]-2-oxopiperidin-3-yl]urea is sourced from PubChem (CID 142493475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).