1-(2,4-difluorophenyl)-3-[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl]urea

C21H30F2N4O — CID 44589665

IUPAC1-(2,4-difluorophenyl)-3-[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl]urea
SMILESCC(C)c1cc(C(C)C)n(C[C@H](NC(=O)Nc2ccc(F)cc2F)C(C)C)n1
InChIInChI=1S/C21H30F2N4O/c1-12(2)18-10-20(14(5)6)27(26-18)11-19(13(3)4)25-21(28)24-17-8-7-15(22)9-16(17)23/h7-10,12-14,19H,11H2,1-6H3,(H2,24,25,28)/t19-/m0/s1
InChIKeyYFYOFGDIIAWSRX-IBGZPJMESA-N
MW392.49 g/mol
LogP5.25
Rot. Bonds7

About 1-(2,4-difluorophenyl)-3-[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl]urea

1-(2,4-difluorophenyl)-3-[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl]urea (PubChem CID 44589665) has the molecular formula C21H30F2N4O and a molecular weight of 392.49 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl]urea
PubChem CID44589665
Molecular FormulaC21H30F2N4O
Molecular Weight392.49 g/mol
Exact Mass392.24
IUPAC Name1-(2,4-difluorophenyl)-3-[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl]urea
SMILESCC(C)c1cc(C(C)C)n(C[C@H](NC(=O)Nc2ccc(F)cc2F)C(C)C)n1
InChIInChI=1S/C21H30F2N4O/c1-12(2)18-10-20(14(5)6)27(26-18)11-19(13(3)4)25-21(28)24-17-8-7-15(22)9-16(17)23/h7-10,12-14,19H,11H2,1-6H3,(H2,24,25,28)/t19-/m0/s1
InChIKeyYFYOFGDIIAWSRX-IBGZPJMESA-N
XLogP5.25
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.49
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl]urea (CID 44589665) is 1-(2,4-difluorophenyl)-3-[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl]urea is CC(C)c1cc(C(C)C)n(C[C@H](NC(=O)Nc2ccc(F)cc2F)C(C)C)n1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl]urea?
The InChIKey is YFYOFGDIIAWSRX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H30F2N4O/c1-12(2)18-10-20(14(5)6)27(26-18)11-19(13(3)4)25-21(28)24-17-8-7-15(22)9-16(17)23/h7-10,12-14,19H,11H2,1-6H3,(H2,24,25,28)/t19-/m0/s1.
What are the key properties of 1-(2,4-difluorophenyl)-3-[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl]urea?
1-(2,4-difluorophenyl)-3-[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl]urea has a molecular weight of 392.49 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl]urea is sourced from PubChem (CID 44589665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).