1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea

C17H23F2N3O2 — CID 100859902

IUPAC1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea
SMILESO=C(NC[C@@H]1CCC[C@H]1O)N[C@@H]1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C17H23F2N3O2/c18-12-4-5-15(14(19)8-12)22-7-6-13(10-22)21-17(24)20-9-11-2-1-3-16(11)23/h4-5,8,11,13,16,23H,1-3,6-7,9-10H2,(H2,20,21,24)/t11-,13+,16+/m0/s1
InChIKeyJHKKETZFECFFDG-NORZTCDRSA-N
MW339.39 g/mol
LogP2.00
Rot. Bonds4

About 1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea

1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea (PubChem CID 100859902) has the molecular formula C17H23F2N3O2 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea
PubChem CID100859902
Molecular FormulaC17H23F2N3O2
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Name1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea
SMILESO=C(NC[C@@H]1CCC[C@H]1O)N[C@@H]1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C17H23F2N3O2/c18-12-4-5-15(14(19)8-12)22-7-6-13(10-22)21-17(24)20-9-11-2-1-3-16(11)23/h4-5,8,11,13,16,23H,1-3,6-7,9-10H2,(H2,20,21,24)/t11-,13+,16+/m0/s1
InChIKeyJHKKETZFECFFDG-NORZTCDRSA-N
XLogP2.00
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea with MolForge

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Related Compounds

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-phenyloxan-3-yl)methyl]urea
CID 86896057
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]urea
CID 86960180
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 71990212
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]urea
CID 86896048
1-(3-benzylsulfonylpropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]urea
CID 86895952
N-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-phenyloxamide
CID 95614867
N-[(3S)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-[methyl(propan-2-yl)amino]acetamide
CID 95348554
N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-5-fluoro-1-benzofuran-2-carboxamide
CID 86967753
5-[[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 124682768
N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-hydroxy-3-methylbenzamide
CID 86896565
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111920813
2,4-difluoro-N-[(2-hydroxycyclohexyl)methyl]benzamide
CID 64928717

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea?
The IUPAC name of 1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea (CID 100859902) is 1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea.
What is the SMILES notation for 1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea?
The canonical SMILES for 1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea is O=C(NC[C@@H]1CCC[C@H]1O)N[C@@H]1CCN(c2ccc(F)cc2F)C1.
What is the InChIKey of 1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea?
The InChIKey is JHKKETZFECFFDG-NORZTCDRSA-N. The full InChI is InChI=1S/C17H23F2N3O2/c18-12-4-5-15(14(19)8-12)22-7-6-13(10-22)21-17(24)20-9-11-2-1-3-16(11)23/h4-5,8,11,13,16,23H,1-3,6-7,9-10H2,(H2,20,21,24)/t11-,13+,16+/m0/s1.
What are the key properties of 1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea?
1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea has a molecular weight of 339.39 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea is sourced from PubChem (CID 100859902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).