4-[4-[[(4-chloro-5-methyl-2-pyrrol-1-ylphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid

C25H21ClN4O4 — CID 90044519

IUPAC4-[4-[[(4-chloro-5-methyl-2-pyrrol-1-ylphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
SMILESCc1cc(NC(=O)NCc2ccc(Oc3ccnc(C(=O)O)c3)cc2)c(-n2cccc2)cc1Cl
InChIInChI=1S/C25H21ClN4O4/c1-16-12-21(23(14-20(16)26)30-10-2-3-11-30)29-25(33)28-15-17-4-6-18(7-5-17)34-19-8-9-27-22(13-19)24(31)32/h2-14H,15H2,1H3,(H,31,32)(H2,28,29,33)
InChIKeyKDTQGRICVFVBMY-UHFFFAOYSA-N
MW476.92 g/mol
LogP5.65
Rot. Bonds7

About 4-[4-[[(4-chloro-5-methyl-2-pyrrol-1-ylphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid

4-[4-[[(4-chloro-5-methyl-2-pyrrol-1-ylphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid (PubChem CID 90044519) has the molecular formula C25H21ClN4O4 and a molecular weight of 476.92 g/mol. Its IUPAC name is 4-[4-[[(4-chloro-5-methyl-2-pyrrol-1-ylphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[(4-chloro-5-methyl-2-pyrrol-1-ylphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
PubChem CID90044519
Molecular FormulaC25H21ClN4O4
Molecular Weight476.92 g/mol
Exact Mass476.13
IUPAC Name4-[4-[[(4-chloro-5-methyl-2-pyrrol-1-ylphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
SMILESCc1cc(NC(=O)NCc2ccc(Oc3ccnc(C(=O)O)c3)cc2)c(-n2cccc2)cc1Cl
InChIInChI=1S/C25H21ClN4O4/c1-16-12-21(23(14-20(16)26)30-10-2-3-11-30)29-25(33)28-15-17-4-6-18(7-5-17)34-19-8-9-27-22(13-19)24(31)32/h2-14H,15H2,1H3,(H,31,32)(H2,28,29,33)
InChIKeyKDTQGRICVFVBMY-UHFFFAOYSA-N
XLogP5.65
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.92
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[4-[[(4-chloro-5-methyl-2-pyrrol-1-ylphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid with MolForge

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Related Compounds

1-[[4-[[2-(2-aminopropanoyl)-4-pyridinyl]oxy]phenyl]methyl]-3-(4-chloro-5-methyl-2-morpholin-4-ylphenyl)urea
CID 66612703
4-[4-[[(2-methoxy-5-methylphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 90044907
4-[4-[[[4-chloro-2-[2-(dimethylamino)ethyl-methylamino]-5-methylphenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044540
4-[4-[[(3-chloro-4-methoxyphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293271
4-[4-[[[5-chloro-4-methyl-2-(2-piperazin-1-ylethoxy)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044140
4-[4-[[[2-(2-acetamidoethoxy)-4-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293269
4-[4-[[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293390
4-[4-[[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293320
4-[4-[3-(4-chloro-5-methyl-2-morpholin-4-ylanilino)-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 147275550
4-[4-[[(5-methyl-2-piperidin-4-yloxyphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293335
4-[4-[[(2,5-dichlorophenyl)carbamoylamino]methyl]-2-methylphenoxy]pyridine-2-carboxamide
CID 142886642
1-[(4-pyridin-4-yloxyphenyl)methyl]-3-(2,4,5-trichlorophenyl)urea
CID 73387943

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(4-chloro-5-methyl-2-pyrrol-1-ylphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid?
The IUPAC name of 4-[4-[[(4-chloro-5-methyl-2-pyrrol-1-ylphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid (CID 90044519) is 4-[4-[[(4-chloro-5-methyl-2-pyrrol-1-ylphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[4-[[(4-chloro-5-methyl-2-pyrrol-1-ylphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[4-[[(4-chloro-5-methyl-2-pyrrol-1-ylphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid is Cc1cc(NC(=O)NCc2ccc(Oc3ccnc(C(=O)O)c3)cc2)c(-n2cccc2)cc1Cl.
What is the InChIKey of 4-[4-[[(4-chloro-5-methyl-2-pyrrol-1-ylphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid?
The InChIKey is KDTQGRICVFVBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4/c1-16-12-21(23(14-20(16)26)30-10-2-3-11-30)29-25(33)28-15-17-4-6-18(7-5-17)34-19-8-9-27-22(13-19)24(31)32/h2-14H,15H2,1H3,(H,31,32)(H2,28,29,33).
What are the key properties of 4-[4-[[(4-chloro-5-methyl-2-pyrrol-1-ylphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid?
4-[4-[[(4-chloro-5-methyl-2-pyrrol-1-ylphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid has a molecular weight of 476.92 g/mol, XLogP of 5.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(4-chloro-5-methyl-2-pyrrol-1-ylphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 90044519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).