1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)urea

C23H24FN7O2 — CID 66729319

IUPAC1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)urea
SMILESCc1nn(C(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(-c3cnn(C)c3)c2)cc1F
InChIInChI=1S/C23H24FN7O2/c1-14(2)31-13-22(15(3)29-31)28-23(32)27-20-6-5-17(9-19(20)24)33-18-7-8-25-21(10-18)16-11-26-30(4)12-16/h5-14H,1-4H3,(H2,27,28,32)
InChIKeyFCIDEPASEBFNLR-UHFFFAOYSA-N
MW449.49 g/mol
LogP5.14
Rot. Bonds6

About 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)urea

1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)urea (PubChem CID 66729319) has the molecular formula C23H24FN7O2 and a molecular weight of 449.49 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)urea
PubChem CID66729319
Molecular FormulaC23H24FN7O2
Molecular Weight449.49 g/mol
Exact Mass449.20
IUPAC Name1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)urea
SMILESCc1nn(C(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(-c3cnn(C)c3)c2)cc1F
InChIInChI=1S/C23H24FN7O2/c1-14(2)31-13-22(15(3)29-31)28-23(32)27-20-6-5-17(9-19(20)24)33-18-7-8-25-21(10-18)16-11-26-30(4)12-16/h5-14H,1-4H3,(H2,27,28,32)
InChIKeyFCIDEPASEBFNLR-UHFFFAOYSA-N
XLogP5.14
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.49
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)urea?
The IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)urea (CID 66729319) is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)urea?
The canonical SMILES for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)urea is Cc1nn(C(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(-c3cnn(C)c3)c2)cc1F.
What is the InChIKey of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)urea?
The InChIKey is FCIDEPASEBFNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O2/c1-14(2)31-13-22(15(3)29-31)28-23(32)27-20-6-5-17(9-19(20)24)33-18-7-8-25-21(10-18)16-11-26-30(4)12-16/h5-14H,1-4H3,(H2,27,28,32).
What are the key properties of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)urea?
1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)urea has a molecular weight of 449.49 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)urea is sourced from PubChem (CID 66729319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).