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

C28H26FN5O4 — CID 51000961

IUPAC1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)N5CC[C@@H](O)C5)c[nH]4)c3)cc2F)c1
InChIInChI=1S/C28H26FN5O4/c1-17-3-2-4-19(11-17)32-28(37)33-24-6-5-21(13-23(24)29)38-22-7-9-30-26(14-22)25-12-18(15-31-25)27(36)34-10-8-20(35)16-34/h2-7,9,11-15,20,31,35H,8,10,16H2,1H3,(H2,32,33,37)/t20-/m1/s1
InChIKeyNOXFSIVDACCZOV-HXUWFJFHSA-N
MW515.55 g/mol
LogP5.17
Rot. Bonds6

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

1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea (PubChem CID 51000961) has the molecular formula C28H26FN5O4 and a molecular weight of 515.55 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea
PubChem CID51000961
Molecular FormulaC28H26FN5O4
Molecular Weight515.55 g/mol
Exact Mass515.20
IUPAC Name1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)N5CC[C@@H](O)C5)c[nH]4)c3)cc2F)c1
InChIInChI=1S/C28H26FN5O4/c1-17-3-2-4-19(11-17)32-28(37)33-24-6-5-21(13-23(24)29)38-22-7-9-30-26(14-22)25-12-18(15-31-25)27(36)34-10-8-20(35)16-34/h2-7,9,11-15,20,31,35H,8,10,16H2,1H3,(H2,32,33,37)/t20-/m1/s1
InChIKeyNOXFSIVDACCZOV-HXUWFJFHSA-N
XLogP5.17
TPSA119.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.55
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea (CID 51000961) is 1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)N5CC[C@@H](O)C5)c[nH]4)c3)cc2F)c1.
What is the InChIKey of 1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea?
The InChIKey is NOXFSIVDACCZOV-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H26FN5O4/c1-17-3-2-4-19(11-17)32-28(37)33-24-6-5-21(13-23(24)29)38-22-7-9-30-26(14-22)25-12-18(15-31-25)27(36)34-10-8-20(35)16-34/h2-7,9,11-15,20,31,35H,8,10,16H2,1H3,(H2,32,33,37)/t20-/m1/s1.
What are the key properties of 1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea?
1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 515.55 g/mol, XLogP of 5.17, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 51000961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).