5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1-methylpyrrole-3-carboxylic acid

C25H18ClF3N4O4 — CID 71295721

IUPAC5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1-methylpyrrole-3-carboxylic acid
SMILESCn1cc(C(=O)O)cc1-c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C25H18ClF3N4O4/c1-33-13-14(23(34)35)10-22(33)21-12-18(8-9-30-21)37-17-5-2-15(3-6-17)31-24(36)32-16-4-7-20(26)19(11-16)25(27,28)29/h2-13H,1H3,(H,34,35)(H2,31,32,36)
InChIKeyVOKLKPMFLUFIEI-UHFFFAOYSA-N
MW530.89 g/mol
LogP6.89
Rot. Bonds6

About 5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1-methylpyrrole-3-carboxylic acid

5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1-methylpyrrole-3-carboxylic acid (PubChem CID 71295721) has the molecular formula C25H18ClF3N4O4 and a molecular weight of 530.89 g/mol. Its IUPAC name is 5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1-methylpyrrole-3-carboxylic acid
PubChem CID71295721
Molecular FormulaC25H18ClF3N4O4
Molecular Weight530.89 g/mol
Exact Mass530.10
IUPAC Name5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1-methylpyrrole-3-carboxylic acid
SMILESCn1cc(C(=O)O)cc1-c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C25H18ClF3N4O4/c1-33-13-14(23(34)35)10-22(33)21-12-18(8-9-30-21)37-17-5-2-15(3-6-17)31-24(36)32-16-4-7-20(26)19(11-16)25(27,28)29/h2-13H,1H3,(H,34,35)(H2,31,32,36)
InChIKeyVOKLKPMFLUFIEI-UHFFFAOYSA-N
XLogP6.89
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.89
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1-methylpyrrole-3-carboxylic acid with MolForge

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Related Compounds

butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
1-[4-[(2-butan-2-yl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 167119734
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-oxopyridine-2-carboxamide
CID 151804255
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(3,3,3-trideuteriopropanoyl)-4-pyridinyl]oxy]phenyl]urea
CID 89402801
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[(4-fluorobenzoyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea
CID 86566552
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-nitrophenyl]urea
CID 66550823
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyridine-2-carboxamide
CID 25165137
1-[4-[[2-[[(4-chlorobenzoyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 86566353
4-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143453790
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(1-phenylethylamino)carbamoyl]-4-pyridinyl]oxy]phenyl]urea
CID 74538902
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(pyridine-2-carbonylamino)carbamoyl]-4-pyridinyl]oxy]phenyl]urea
CID 86566684
[4-[[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]carbamoyl]phenyl] acetate
CID 86566578

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1-methylpyrrole-3-carboxylic acid?
The IUPAC name of 5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1-methylpyrrole-3-carboxylic acid (CID 71295721) is 5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1-methylpyrrole-3-carboxylic acid is Cn1cc(C(=O)O)cc1-c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of 5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1-methylpyrrole-3-carboxylic acid?
The InChIKey is VOKLKPMFLUFIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N4O4/c1-33-13-14(23(34)35)10-22(33)21-12-18(8-9-30-21)37-17-5-2-15(3-6-17)31-24(36)32-16-4-7-20(26)19(11-16)25(27,28)29/h2-13H,1H3,(H,34,35)(H2,31,32,36).
What are the key properties of 5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1-methylpyrrole-3-carboxylic acid?
5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1-methylpyrrole-3-carboxylic acid has a molecular weight of 530.89 g/mol, XLogP of 6.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 71295721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).