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

C28H26FN5O4 — CID 67042494

IUPAC1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)N5CC[C@H](O)C5)c[nH]4)c3)cc2)c1
InChIInChI=1S/C28H26FN5O4/c1-17-2-7-23(29)24(12-17)33-28(37)32-19-3-5-21(6-4-19)38-22-8-10-30-26(14-22)25-13-18(15-31-25)27(36)34-11-9-20(35)16-34/h2-8,10,12-15,20,31,35H,9,11,16H2,1H3,(H2,32,33,37)/t20-/m0/s1
InChIKeyNFWAVSQGBXCTHM-FQEVSTJZSA-N
MW515.55 g/mol
LogP5.17
Rot. Bonds6

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

1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]urea (PubChem CID 67042494) has the molecular formula C28H26FN5O4 and a molecular weight of 515.55 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]urea
PubChem CID67042494
Molecular FormulaC28H26FN5O4
Molecular Weight515.55 g/mol
Exact Mass515.20
IUPAC Name1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)N5CC[C@H](O)C5)c[nH]4)c3)cc2)c1
InChIInChI=1S/C28H26FN5O4/c1-17-2-7-23(29)24(12-17)33-28(37)32-19-3-5-21(6-4-19)38-22-8-10-30-26(14-22)25-13-18(15-31-25)27(36)34-11-9-20(35)16-34/h2-8,10,12-15,20,31,35H,9,11,16H2,1H3,(H2,32,33,37)/t20-/m0/s1
InChIKeyNFWAVSQGBXCTHM-FQEVSTJZSA-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-5-methylphenyl)-3-[4-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]urea (CID 67042494) is 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[(3S)-3-hydroxypyrrolidine-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-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]urea is Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)N5CC[C@H](O)C5)c[nH]4)c3)cc2)c1.
What is the InChIKey of 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is NFWAVSQGBXCTHM-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H26FN5O4/c1-17-2-7-23(29)24(12-17)33-28(37)32-19-3-5-21(6-4-19)38-22-8-10-30-26(14-22)25-13-18(15-31-25)27(36)34-11-9-20(35)16-34/h2-8,10,12-15,20,31,35H,9,11,16H2,1H3,(H2,32,33,37)/t20-/m0/s1.
What are the key properties of 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]urea?
1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]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-5-methylphenyl)-3-[4-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 67042494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).