1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

C25H25F2N7O2 — CID 66728807

IUPAC1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCc1c(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)c(F)c2F)cnn1C1CCCC1
InChIInChI=1S/C25H25F2N7O2/c1-15-21(13-30-34(15)17-5-3-4-6-17)32-25(35)31-19-7-8-22(24(27)23(19)26)36-18-9-10-28-20(11-18)16-12-29-33(2)14-16/h7-14,17H,3-6H2,1-2H3,(H2,31,32,35)
InChIKeyXNKRIGBKYBNKRH-UHFFFAOYSA-N
MW493.52 g/mol
LogP5.82
Rot. Bonds6

About 1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 66728807) has the molecular formula C25H25F2N7O2 and a molecular weight of 493.52 g/mol. Its IUPAC name is 1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID66728807
Molecular FormulaC25H25F2N7O2
Molecular Weight493.52 g/mol
Exact Mass493.20
IUPAC Name1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCc1c(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)c(F)c2F)cnn1C1CCCC1
InChIInChI=1S/C25H25F2N7O2/c1-15-21(13-30-34(15)17-5-3-4-6-17)32-25(35)31-19-7-8-22(24(27)23(19)26)36-18-9-10-28-20(11-18)16-12-29-33(2)14-16/h7-14,17H,3-6H2,1-2H3,(H2,31,32,35)
InChIKeyXNKRIGBKYBNKRH-UHFFFAOYSA-N
XLogP5.82
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.52
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 66728807) is 1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is Cc1c(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)c(F)c2F)cnn1C1CCCC1.
What is the InChIKey of 1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is XNKRIGBKYBNKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7O2/c1-15-21(13-30-34(15)17-5-3-4-6-17)32-25(35)31-19-7-8-22(24(27)23(19)26)36-18-9-10-28-20(11-18)16-12-29-33(2)14-16/h7-14,17H,3-6H2,1-2H3,(H2,31,32,35).
What are the key properties of 1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 493.52 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentyl-5-methylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 66728807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).