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

C29H29N5O4 — CID 67042513

IUPAC1-[4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)N5CCCC(O)C5)c[nH]4)c3)cc2)c1
InChIInChI=1S/C29H29N5O4/c1-19-4-2-5-22(14-19)33-29(37)32-21-7-9-24(10-8-21)38-25-11-12-30-27(16-25)26-15-20(17-31-26)28(36)34-13-3-6-23(35)18-34/h2,4-5,7-12,14-17,23,31,35H,3,6,13,18H2,1H3,(H2,32,33,37)
InChIKeyAGFATOYGCIURQX-UHFFFAOYSA-N
MW511.58 g/mol
LogP5.42
Rot. Bonds6

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

1-[4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea (PubChem CID 67042513) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is 1-[4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea
PubChem CID67042513
Molecular FormulaC29H29N5O4
Molecular Weight511.58 g/mol
Exact Mass511.22
IUPAC Name1-[4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)N5CCCC(O)C5)c[nH]4)c3)cc2)c1
InChIInChI=1S/C29H29N5O4/c1-19-4-2-5-22(14-19)33-29(37)32-21-7-9-24(10-8-21)38-25-11-12-30-27(16-25)26-15-20(17-31-26)28(36)34-13-3-6-23(35)18-34/h2,4-5,7-12,14-17,23,31,35H,3,6,13,18H2,1H3,(H2,32,33,37)
InChIKeyAGFATOYGCIURQX-UHFFFAOYSA-N
XLogP5.42
TPSA119.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea with MolForge

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Related Compounds

N-hydroxy-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
CID 58167821
N-[3-[[2-[4-(3-hydroxypyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-methylfuran-2-carboxamide
CID 75599352
1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one;methane
CID 161072266
N-(3,3-diethoxypropyl)-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
CID 71542643
methyl 3-[methyl-[[5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-oxo-λ6-sulfanylidene]propanoate
CID 91663797
5-[4-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
CID 174657001
4-[methyl-[[5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-oxo-λ6-sulfanylidene]butanoic acid
CID 123910439
1-[5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 51000883
dimethyl (2S)-2-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanedioate
CID 89436584
methyl 3-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate
CID 71293580
5-[4-[2-fluoro-5-[(3-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
CID 71293547
3-hydroxy-N-[4-(3-methylphenoxy)phenyl]pyrrolidine-1-carboxamide
CID 75502896

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea (CID 67042513) is 1-[4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)N5CCCC(O)C5)c[nH]4)c3)cc2)c1.
What is the InChIKey of 1-[4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea?
The InChIKey is AGFATOYGCIURQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-19-4-2-5-22(14-19)33-29(37)32-21-7-9-24(10-8-21)38-25-11-12-30-27(16-25)26-15-20(17-31-26)28(36)34-13-3-6-23(35)18-34/h2,4-5,7-12,14-17,23,31,35H,3,6,13,18H2,1H3,(H2,32,33,37).
What are the key properties of 1-[4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea?
1-[4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 511.58 g/mol, XLogP of 5.42, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 67042513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).