1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]urea

C29H28FN5O4 — CID 67042299

IUPAC1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)N5CCC(O)CC5)c[nH]4)c3)cc2)c1
InChIInChI=1S/C29H28FN5O4/c1-18-2-7-24(30)25(14-18)34-29(38)33-20-3-5-22(6-4-20)39-23-8-11-31-27(16-23)26-15-19(17-32-26)28(37)35-12-9-21(36)10-13-35/h2-8,11,14-17,21,32,36H,9-10,12-13H2,1H3,(H2,33,34,38)
InChIKeyWJZUZFFEQDRILW-UHFFFAOYSA-N
MW529.57 g/mol
LogP5.56
Rot. Bonds6

About 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]urea

1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]urea (PubChem CID 67042299) has the molecular formula C29H28FN5O4 and a molecular weight of 529.57 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]urea
PubChem CID67042299
Molecular FormulaC29H28FN5O4
Molecular Weight529.57 g/mol
Exact Mass529.21
IUPAC Name1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)N5CCC(O)CC5)c[nH]4)c3)cc2)c1
InChIInChI=1S/C29H28FN5O4/c1-18-2-7-24(30)25(14-18)34-29(38)33-20-3-5-22(6-4-20)39-23-8-11-31-27(16-23)26-15-19(17-32-26)28(37)35-12-9-21(36)10-13-35/h2-8,11,14-17,21,32,36H,9-10,12-13H2,1H3,(H2,33,34,38)
InChIKeyWJZUZFFEQDRILW-UHFFFAOYSA-N
XLogP5.56
TPSA119.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]urea (CID 67042299) is 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]urea is Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)N5CCC(O)CC5)c[nH]4)c3)cc2)c1.
What is the InChIKey of 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is WJZUZFFEQDRILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O4/c1-18-2-7-24(30)25(14-18)34-29(38)33-20-3-5-22(6-4-20)39-23-8-11-31-27(16-23)26-15-19(17-32-26)28(37)35-12-9-21(36)10-13-35/h2-8,11,14-17,21,32,36H,9-10,12-13H2,1H3,(H2,33,34,38).
What are the key properties of 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]urea?
1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 529.57 g/mol, XLogP of 5.56, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 67042299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).