1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea

C26H25FN6O2 — CID 66728763

IUPAC1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea
SMILESCc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)cc(N2CCCC2)c1
InChIInChI=1S/C26H25FN6O2/c1-17-10-19(12-20(11-17)33-8-2-3-9-33)31-26(34)32-24-5-4-21(13-23(24)27)35-22-6-7-28-25(14-22)18-15-29-30-16-18/h4-7,10-16H,2-3,8-9H2,1H3,(H,29,30)(H2,31,32,34)
InChIKeyBTJFQFPEMJFMGM-UHFFFAOYSA-N
MW472.52 g/mol
LogP5.96
Rot. Bonds6

About 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea

1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea (PubChem CID 66728763) has the molecular formula C26H25FN6O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea
PubChem CID66728763
Molecular FormulaC26H25FN6O2
Molecular Weight472.52 g/mol
Exact Mass472.20
IUPAC Name1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea
SMILESCc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)cc(N2CCCC2)c1
InChIInChI=1S/C26H25FN6O2/c1-17-10-19(12-20(11-17)33-8-2-3-9-33)31-26(34)32-24-5-4-21(13-23(24)27)35-22-6-7-28-25(14-22)18-15-29-30-16-18/h4-7,10-16H,2-3,8-9H2,1H3,(H,29,30)(H2,31,32,34)
InChIKeyBTJFQFPEMJFMGM-UHFFFAOYSA-N
XLogP5.96
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea?
The IUPAC name of 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea (CID 66728763) is 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea.
What is the SMILES notation for 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea?
The canonical SMILES for 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea is Cc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)cc(N2CCCC2)c1.
What is the InChIKey of 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea?
The InChIKey is BTJFQFPEMJFMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2/c1-17-10-19(12-20(11-17)33-8-2-3-9-33)31-26(34)32-24-5-4-21(13-23(24)27)35-22-6-7-28-25(14-22)18-15-29-30-16-18/h4-7,10-16H,2-3,8-9H2,1H3,(H,29,30)(H2,31,32,34).
What are the key properties of 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea?
1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea has a molecular weight of 472.52 g/mol, XLogP of 5.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea is sourced from PubChem (CID 66728763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).