5-[4-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid

C24H21N5O4 — CID 174657001

IUPAC5-[4-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
SMILESNCc1cccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)O)c[nH]4)c3)cc2)c1
InChIInChI=1S/C24H21N5O4/c25-13-15-2-1-3-18(10-15)29-24(32)28-17-4-6-19(7-5-17)33-20-8-9-26-22(12-20)21-11-16(14-27-21)23(30)31/h1-12,14,27H,13,25H2,(H,30,31)(H2,28,29,32)
InChIKeyZBRXLARCPJDHSH-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.67
Rot. Bonds7

About 5-[4-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid

5-[4-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 174657001) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is 5-[4-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
PubChem CID174657001
Molecular FormulaC24H21N5O4
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC Name5-[4-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
SMILESNCc1cccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)O)c[nH]4)c3)cc2)c1
InChIInChI=1S/C24H21N5O4/c25-13-15-2-1-3-18(10-15)29-24(32)28-17-4-6-19(7-5-17)33-20-8-9-26-22(12-20)21-11-16(14-27-21)23(30)31/h1-12,14,27H,13,25H2,(H,30,31)(H2,28,29,32)
InChIKeyZBRXLARCPJDHSH-UHFFFAOYSA-N
XLogP4.67
TPSA142.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
CID 174668410
N-hydroxy-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
CID 58167821
4-[methyl-[[5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-oxo-λ6-sulfanylidene]butanoic acid
CID 123910439
2-[[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]methyl]pentanedioic acid
CID 174656993
methyl 3-[methyl-[[5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-oxo-λ6-sulfanylidene]propanoate
CID 91663797
N-(3,3-diethoxypropyl)-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
CID 71542643
1-[4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea
CID 67042513
1-[4-(aminomethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 58659391
5-[4-[2-fluoro-5-[(3-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
CID 71293547
1-[3-(aminomethyl)phenyl]-3-phenylurea;hydrochloride
CID 47003161
6-[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanoic acid
CID 175274247
methyl 3-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate
CID 71293580

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[4-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid (CID 174657001) is 5-[4-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[4-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid is NCc1cccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)O)c[nH]4)c3)cc2)c1.
What is the InChIKey of 5-[4-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is ZBRXLARCPJDHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4/c25-13-15-2-1-3-18(10-15)29-24(32)28-17-4-6-19(7-5-17)33-20-8-9-26-22(12-20)21-11-16(14-27-21)23(30)31/h1-12,14,27H,13,25H2,(H,30,31)(H2,28,29,32).
What are the key properties of 5-[4-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
5-[4-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 443.46 g/mol, XLogP of 4.67, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 174657001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).