1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-[5-(1-methylcyclopentyl)-1,2-oxazol-3-yl]urea

C16H24F2N4O2 — CID 164640227

IUPAC1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-[5-(1-methylcyclopentyl)-1,2-oxazol-3-yl]urea
SMILESCC1(c2cc(NC(=O)N[C@H]3CCN(CC(F)F)C3)no2)CCCC1
InChIInChI=1S/C16H24F2N4O2/c1-16(5-2-3-6-16)12-8-14(21-24-12)20-15(23)19-11-4-7-22(9-11)10-13(17)18/h8,11,13H,2-7,9-10H2,1H3,(H2,19,20,21,23)/t11-/m0/s1
InChIKeyLVJQGMHGLNICHG-NSHDSACASA-N
MW342.39 g/mol
LogP2.97
Rot. Bonds5

About 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-[5-(1-methylcyclopentyl)-1,2-oxazol-3-yl]urea

1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-[5-(1-methylcyclopentyl)-1,2-oxazol-3-yl]urea (PubChem CID 164640227) has the molecular formula C16H24F2N4O2 and a molecular weight of 342.39 g/mol. Its IUPAC name is 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-[5-(1-methylcyclopentyl)-1,2-oxazol-3-yl]urea.

Molecular Properties

Compound Name1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-[5-(1-methylcyclopentyl)-1,2-oxazol-3-yl]urea
PubChem CID164640227
Molecular FormulaC16H24F2N4O2
Molecular Weight342.39 g/mol
Exact Mass342.19
IUPAC Name1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-[5-(1-methylcyclopentyl)-1,2-oxazol-3-yl]urea
SMILESCC1(c2cc(NC(=O)N[C@H]3CCN(CC(F)F)C3)no2)CCCC1
InChIInChI=1S/C16H24F2N4O2/c1-16(5-2-3-6-16)12-8-14(21-24-12)20-15(23)19-11-4-7-22(9-11)10-13(17)18/h8,11,13H,2-7,9-10H2,1H3,(H2,19,20,21,23)/t11-/m0/s1
InChIKeyLVJQGMHGLNICHG-NSHDSACASA-N
XLogP2.97
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.97
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-[5-(1-methylcyclopentyl)-1,2-oxazol-3-yl]urea?
The IUPAC name of 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-[5-(1-methylcyclopentyl)-1,2-oxazol-3-yl]urea (CID 164640227) is 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-[5-(1-methylcyclopentyl)-1,2-oxazol-3-yl]urea.
What is the SMILES notation for 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-[5-(1-methylcyclopentyl)-1,2-oxazol-3-yl]urea?
The canonical SMILES for 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-[5-(1-methylcyclopentyl)-1,2-oxazol-3-yl]urea is CC1(c2cc(NC(=O)N[C@H]3CCN(CC(F)F)C3)no2)CCCC1.
What is the InChIKey of 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-[5-(1-methylcyclopentyl)-1,2-oxazol-3-yl]urea?
The InChIKey is LVJQGMHGLNICHG-NSHDSACASA-N. The full InChI is InChI=1S/C16H24F2N4O2/c1-16(5-2-3-6-16)12-8-14(21-24-12)20-15(23)19-11-4-7-22(9-11)10-13(17)18/h8,11,13H,2-7,9-10H2,1H3,(H2,19,20,21,23)/t11-/m0/s1.
What are the key properties of 1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-[5-(1-methylcyclopentyl)-1,2-oxazol-3-yl]urea?
1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-[5-(1-methylcyclopentyl)-1,2-oxazol-3-yl]urea has a molecular weight of 342.39 g/mol, XLogP of 2.97, 5 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-[5-(1-methylcyclopentyl)-1,2-oxazol-3-yl]urea is sourced from PubChem (CID 164640227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).