1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(1-methyl-2-oxo-4-pyridinyl)urea

C13H18F2N4O2 — CID 164642079

IUPAC1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(1-methyl-2-oxo-4-pyridinyl)urea
SMILESCn1ccc(NC(=O)N[C@H]2CCN(CC(F)F)C2)cc1=O
InChIInChI=1S/C13H18F2N4O2/c1-18-4-2-9(6-12(18)20)16-13(21)17-10-3-5-19(7-10)8-11(14)15/h2,4,6,10-11H,3,5,7-8H2,1H3,(H2,16,17,21)/t10-/m0/s1
InChIKeyDYEUBVDNMMRCFP-JTQLQIEISA-N
MW300.31 g/mol
LogP0.85
Rot. Bonds4

About 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(1-methyl-2-oxo-4-pyridinyl)urea

1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(1-methyl-2-oxo-4-pyridinyl)urea (PubChem CID 164642079) has the molecular formula C13H18F2N4O2 and a molecular weight of 300.31 g/mol. Its IUPAC name is 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(1-methyl-2-oxo-4-pyridinyl)urea.

Molecular Properties

Compound Name1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(1-methyl-2-oxo-4-pyridinyl)urea
PubChem CID164642079
Molecular FormulaC13H18F2N4O2
Molecular Weight300.31 g/mol
Exact Mass300.14
IUPAC Name1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(1-methyl-2-oxo-4-pyridinyl)urea
SMILESCn1ccc(NC(=O)N[C@H]2CCN(CC(F)F)C2)cc1=O
InChIInChI=1S/C13H18F2N4O2/c1-18-4-2-9(6-12(18)20)16-13(21)17-10-3-5-19(7-10)8-11(14)15/h2,4,6,10-11H,3,5,7-8H2,1H3,(H2,16,17,21)/t10-/m0/s1
InChIKeyDYEUBVDNMMRCFP-JTQLQIEISA-N
XLogP0.85
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(1-methyl-2-oxo-4-pyridinyl)urea?
The IUPAC name of 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(1-methyl-2-oxo-4-pyridinyl)urea (CID 164642079) is 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(1-methyl-2-oxo-4-pyridinyl)urea.
What is the SMILES notation for 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(1-methyl-2-oxo-4-pyridinyl)urea?
The canonical SMILES for 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(1-methyl-2-oxo-4-pyridinyl)urea is Cn1ccc(NC(=O)N[C@H]2CCN(CC(F)F)C2)cc1=O.
What is the InChIKey of 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(1-methyl-2-oxo-4-pyridinyl)urea?
The InChIKey is DYEUBVDNMMRCFP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18F2N4O2/c1-18-4-2-9(6-12(18)20)16-13(21)17-10-3-5-19(7-10)8-11(14)15/h2,4,6,10-11H,3,5,7-8H2,1H3,(H2,16,17,21)/t10-/m0/s1.
What are the key properties of 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(1-methyl-2-oxo-4-pyridinyl)urea?
1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(1-methyl-2-oxo-4-pyridinyl)urea has a molecular weight of 300.31 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(1-methyl-2-oxo-4-pyridinyl)urea is sourced from PubChem (CID 164642079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).