1-[(2R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-3-(4-ethynyl-2,6-difluorophenyl)urea

C17H17F2N3O2 — CID 97328707

IUPAC1-[(2R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-3-(4-ethynyl-2,6-difluorophenyl)urea
SMILESC#Cc1cc(F)c(NC(=O)N[C@H](C)Cc2c(C)noc2C)c(F)c1
InChIInChI=1S/C17H17F2N3O2/c1-5-12-7-14(18)16(15(19)8-12)21-17(23)20-9(2)6-13-10(3)22-24-11(13)4/h1,7-9H,6H2,2-4H3,(H2,20,21,23)/t9-/m1/s1
InChIKeyNHCUSJVCKCSTCS-SECBINFHSA-N
MW333.34 g/mol
LogP3.30
Rot. Bonds4

About 1-[(2R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-3-(4-ethynyl-2,6-difluorophenyl)urea

1-[(2R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-3-(4-ethynyl-2,6-difluorophenyl)urea (PubChem CID 97328707) has the molecular formula C17H17F2N3O2 and a molecular weight of 333.34 g/mol. Its IUPAC name is 1-[(2R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-3-(4-ethynyl-2,6-difluorophenyl)urea.

Molecular Properties

Compound Name1-[(2R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-3-(4-ethynyl-2,6-difluorophenyl)urea
PubChem CID97328707
Molecular FormulaC17H17F2N3O2
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name1-[(2R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-3-(4-ethynyl-2,6-difluorophenyl)urea
SMILESC#Cc1cc(F)c(NC(=O)N[C@H](C)Cc2c(C)noc2C)c(F)c1
InChIInChI=1S/C17H17F2N3O2/c1-5-12-7-14(18)16(15(19)8-12)21-17(23)20-9(2)6-13-10(3)22-24-11(13)4/h1,7-9H,6H2,2-4H3,(H2,20,21,23)/t9-/m1/s1
InChIKeyNHCUSJVCKCSTCS-SECBINFHSA-N
XLogP3.30
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-3-(4-ethynyl-2,6-difluorophenyl)urea
CID 97328708
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-3-(1-hydroxypropan-2-yl)urea
CID 111439093
1-[(2R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]urea
CID 97065871
1-(2-chloro-5-nitrophenyl)-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]urea
CID 75398051
1-[(2R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea
CID 95774144
2,4-dichloro-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-6-hydroxybenzamide
CID 71860642
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-3-(2-oxo-3H-1,3-benzoxazol-7-yl)urea
CID 126814377
N-[(2S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 99697784
1-(5-chloro-8-methylquinolin-2-yl)-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]urea
CID 86814785
5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylcarbamoyl]furan-2-carboxylic acid
CID 120692172
5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylcarbamoyl]pyridine-2-carboxylic acid
CID 119137421
5-amino-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-2-methylbenzamide;hydrochloride
CID 120635010

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-3-(4-ethynyl-2,6-difluorophenyl)urea?
The IUPAC name of 1-[(2R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-3-(4-ethynyl-2,6-difluorophenyl)urea (CID 97328707) is 1-[(2R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-3-(4-ethynyl-2,6-difluorophenyl)urea.
What is the SMILES notation for 1-[(2R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-3-(4-ethynyl-2,6-difluorophenyl)urea?
The canonical SMILES for 1-[(2R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-3-(4-ethynyl-2,6-difluorophenyl)urea is C#Cc1cc(F)c(NC(=O)N[C@H](C)Cc2c(C)noc2C)c(F)c1.
What is the InChIKey of 1-[(2R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-3-(4-ethynyl-2,6-difluorophenyl)urea?
The InChIKey is NHCUSJVCKCSTCS-SECBINFHSA-N. The full InChI is InChI=1S/C17H17F2N3O2/c1-5-12-7-14(18)16(15(19)8-12)21-17(23)20-9(2)6-13-10(3)22-24-11(13)4/h1,7-9H,6H2,2-4H3,(H2,20,21,23)/t9-/m1/s1.
What are the key properties of 1-[(2R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-3-(4-ethynyl-2,6-difluorophenyl)urea?
1-[(2R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-3-(4-ethynyl-2,6-difluorophenyl)urea has a molecular weight of 333.34 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-3-(4-ethynyl-2,6-difluorophenyl)urea is sourced from PubChem (CID 97328707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).