1-(2,3-difluorophenyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea

C16H16F2N4O — CID 97241131

IUPAC1-(2,3-difluorophenyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea
SMILESO=C(Nc1cccc(F)c1F)N[C@H]1CCN(c2ccccn2)C1
InChIInChI=1S/C16H16F2N4O/c17-12-4-3-5-13(15(12)18)21-16(23)20-11-7-9-22(10-11)14-6-1-2-8-19-14/h1-6,8,11H,7,9-10H2,(H2,20,21,23)/t11-/m0/s1
InChIKeyWDUWHZAAOJPFIO-NSHDSACASA-N
MW318.33 g/mol
LogP2.76
Rot. Bonds3

About 1-(2,3-difluorophenyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea

1-(2,3-difluorophenyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea (PubChem CID 97241131) has the molecular formula C16H16F2N4O and a molecular weight of 318.33 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea
PubChem CID97241131
Molecular FormulaC16H16F2N4O
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name1-(2,3-difluorophenyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea
SMILESO=C(Nc1cccc(F)c1F)N[C@H]1CCN(c2ccccn2)C1
InChIInChI=1S/C16H16F2N4O/c17-12-4-3-5-13(15(12)18)21-16(23)20-11-7-9-22(10-11)14-6-1-2-8-19-14/h1-6,8,11H,7,9-10H2,(H2,20,21,23)/t11-/m0/s1
InChIKeyWDUWHZAAOJPFIO-NSHDSACASA-N
XLogP2.76
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-difluorophenyl)-3-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]urea
CID 97241132
1-(3-fluoro-4-pyridinyl)-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 75506392
1-[3-(dimethylamino)-2-methylphenyl]-3-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]urea
CID 97335866
1-[1-(5-amino-2-pyridinyl)pyrrolidin-3-yl]-3-(2-fluorophenyl)urea
CID 67293554
1-(4-chlorophenyl)-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 90621421
ethane;1-methyl-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 91102074
2,3-difluoro-N-(1-pyridin-2-ylpyrrolidin-3-yl)benzenesulfonamide
CID 126768770
1-(2-fluorophenyl)-3-[(3R)-1-phenylpyrrolidin-3-yl]urea
CID 95283122
1-(2-phenylpyrimidin-5-yl)-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 126772803
N-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]benzamide
CID 99697085
1-(4-ethoxyphenyl)-3-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]urea
CID 99713321
1-(2-methyl-4-pyrazol-1-ylphenyl)-3-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]urea
CID 124854450

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea?
The IUPAC name of 1-(2,3-difluorophenyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea (CID 97241131) is 1-(2,3-difluorophenyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2,3-difluorophenyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2,3-difluorophenyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea is O=C(Nc1cccc(F)c1F)N[C@H]1CCN(c2ccccn2)C1.
What is the InChIKey of 1-(2,3-difluorophenyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea?
The InChIKey is WDUWHZAAOJPFIO-NSHDSACASA-N. The full InChI is InChI=1S/C16H16F2N4O/c17-12-4-3-5-13(15(12)18)21-16(23)20-11-7-9-22(10-11)14-6-1-2-8-19-14/h1-6,8,11H,7,9-10H2,(H2,20,21,23)/t11-/m0/s1.
What are the key properties of 1-(2,3-difluorophenyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea?
1-(2,3-difluorophenyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea has a molecular weight of 318.33 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea is sourced from PubChem (CID 97241131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).