1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-methyl-5-(3-oxopyrrolidin-1-yl)phenyl]urea

C27H25FN6O3 — CID 66728755

IUPAC1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-methyl-5-(3-oxopyrrolidin-1-yl)phenyl]urea
SMILESCc1cc(NC(=O)Nc2cc(Oc3cccc(-c4cnn(C)c4)n3)ccc2F)cc(N2CCC(=O)C2)c1
InChIInChI=1S/C27H25FN6O3/c1-17-10-19(12-20(11-17)34-9-8-21(35)16-34)30-27(36)32-25-13-22(6-7-23(25)28)37-26-5-3-4-24(31-26)18-14-29-33(2)15-18/h3-7,10-15H,8-9,16H2,1-2H3,(H2,30,32,36)
InChIKeyXYYWTYYORAPLNZ-UHFFFAOYSA-N
MW500.53 g/mol
LogP5.15
Rot. Bonds6

About 1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-methyl-5-(3-oxopyrrolidin-1-yl)phenyl]urea

1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-methyl-5-(3-oxopyrrolidin-1-yl)phenyl]urea (PubChem CID 66728755) has the molecular formula C27H25FN6O3 and a molecular weight of 500.53 g/mol. Its IUPAC name is 1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-methyl-5-(3-oxopyrrolidin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-methyl-5-(3-oxopyrrolidin-1-yl)phenyl]urea
PubChem CID66728755
Molecular FormulaC27H25FN6O3
Molecular Weight500.53 g/mol
Exact Mass500.20
IUPAC Name1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-methyl-5-(3-oxopyrrolidin-1-yl)phenyl]urea
SMILESCc1cc(NC(=O)Nc2cc(Oc3cccc(-c4cnn(C)c4)n3)ccc2F)cc(N2CCC(=O)C2)c1
InChIInChI=1S/C27H25FN6O3/c1-17-10-19(12-20(11-17)34-9-8-21(35)16-34)30-27(36)32-25-13-22(6-7-23(25)28)37-26-5-3-4-24(31-26)18-14-29-33(2)15-18/h3-7,10-15H,8-9,16H2,1-2H3,(H2,30,32,36)
InChIKeyXYYWTYYORAPLNZ-UHFFFAOYSA-N
XLogP5.15
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.53
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-methyl-5-(3-oxopyrrolidin-1-yl)phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-methyl-5-(3-oxopyrrolidin-1-yl)phenyl]urea (CID 66728755) is 1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-methyl-5-(3-oxopyrrolidin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-methyl-5-(3-oxopyrrolidin-1-yl)phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-methyl-5-(3-oxopyrrolidin-1-yl)phenyl]urea is Cc1cc(NC(=O)Nc2cc(Oc3cccc(-c4cnn(C)c4)n3)ccc2F)cc(N2CCC(=O)C2)c1.
What is the InChIKey of 1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-methyl-5-(3-oxopyrrolidin-1-yl)phenyl]urea?
The InChIKey is XYYWTYYORAPLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O3/c1-17-10-19(12-20(11-17)34-9-8-21(35)16-34)30-27(36)32-25-13-22(6-7-23(25)28)37-26-5-3-4-24(31-26)18-14-29-33(2)15-18/h3-7,10-15H,8-9,16H2,1-2H3,(H2,30,32,36).
What are the key properties of 1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-methyl-5-(3-oxopyrrolidin-1-yl)phenyl]urea?
1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-methyl-5-(3-oxopyrrolidin-1-yl)phenyl]urea has a molecular weight of 500.53 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-methyl-5-(3-oxopyrrolidin-1-yl)phenyl]urea is sourced from PubChem (CID 66728755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).