1-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea

C20H28F2N4O — CID 100643274

IUPAC1-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESCN1[C@H]2CCC[C@H]1CC(NC(=O)N[C@@H]1CCN(c3c(F)cccc3F)C1)C2
InChIInChI=1S/C20H28F2N4O/c1-25-15-4-2-5-16(25)11-14(10-15)24-20(27)23-13-8-9-26(12-13)19-17(21)6-3-7-18(19)22/h3,6-7,13-16H,2,4-5,8-12H2,1H3,(H2,23,24,27)/t13-,15+,16+/m1/s1
InChIKeyBORAXFKZUAVQJO-KBMXLJTQSA-N
MW378.47 g/mol
LogP2.86
Rot. Bonds3

About 1-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea

1-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea (PubChem CID 100643274) has the molecular formula C20H28F2N4O and a molecular weight of 378.47 g/mol. Its IUPAC name is 1-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea.

Molecular Properties

Compound Name1-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
PubChem CID100643274
Molecular FormulaC20H28F2N4O
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name1-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESCN1[C@H]2CCC[C@H]1CC(NC(=O)N[C@@H]1CCN(c3c(F)cccc3F)C1)C2
InChIInChI=1S/C20H28F2N4O/c1-25-15-4-2-5-16(25)11-14(10-15)24-20(27)23-13-8-9-26(12-13)19-17(21)6-3-7-18(19)22/h3,6-7,13-16H,2,4-5,8-12H2,1H3,(H2,23,24,27)/t13-,15+,16+/m1/s1
InChIKeyBORAXFKZUAVQJO-KBMXLJTQSA-N
XLogP2.86
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The IUPAC name of 1-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea (CID 100643274) is 1-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea.
What is the SMILES notation for 1-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The canonical SMILES for 1-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea is CN1[C@H]2CCC[C@H]1CC(NC(=O)N[C@@H]1CCN(c3c(F)cccc3F)C1)C2.
What is the InChIKey of 1-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The InChIKey is BORAXFKZUAVQJO-KBMXLJTQSA-N. The full InChI is InChI=1S/C20H28F2N4O/c1-25-15-4-2-5-16(25)11-14(10-15)24-20(27)23-13-8-9-26(12-13)19-17(21)6-3-7-18(19)22/h3,6-7,13-16H,2,4-5,8-12H2,1H3,(H2,23,24,27)/t13-,15+,16+/m1/s1.
What are the key properties of 1-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
1-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea has a molecular weight of 378.47 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea is sourced from PubChem (CID 100643274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).