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

C24H16ClF3N4O4 — CID 51001285

IUPAC5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
SMILESO=C(Nc1ccc(Oc2ccnc(-c3cc(C(=O)O)c[nH]3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H16ClF3N4O4/c25-19-6-3-15(10-18(19)24(26,27)28)32-23(35)31-14-1-4-16(5-2-14)36-17-7-8-29-21(11-17)20-9-13(12-30-20)22(33)34/h1-12,30H,(H,33,34)(H2,31,32,35)
InChIKeyQLJWNTHEJPFKDE-UHFFFAOYSA-N
MW516.86 g/mol
LogP6.88
Rot. Bonds6

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

5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 51001285) has the molecular formula C24H16ClF3N4O4 and a molecular weight of 516.86 g/mol. Its IUPAC name is 5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
PubChem CID51001285
Molecular FormulaC24H16ClF3N4O4
Molecular Weight516.86 g/mol
Exact Mass516.08
IUPAC Name5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
SMILESO=C(Nc1ccc(Oc2ccnc(-c3cc(C(=O)O)c[nH]3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H16ClF3N4O4/c25-19-6-3-15(10-18(19)24(26,27)28)32-23(35)31-14-1-4-16(5-2-14)36-17-7-8-29-21(11-17)20-9-13(12-30-20)22(33)34/h1-12,30H,(H,33,34)(H2,31,32,35)
InChIKeyQLJWNTHEJPFKDE-UHFFFAOYSA-N
XLogP6.88
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.86
LogP ≤ 56.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid (CID 51001285) is 5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid is O=C(Nc1ccc(Oc2ccnc(-c3cc(C(=O)O)c[nH]3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is QLJWNTHEJPFKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N4O4/c25-19-6-3-15(10-18(19)24(26,27)28)32-23(35)31-14-1-4-16(5-2-14)36-17-7-8-29-21(11-17)20-9-13(12-30-20)22(33)34/h1-12,30H,(H,33,34)(H2,31,32,35).
What are the key properties of 5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 516.86 g/mol, XLogP of 6.88, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 51001285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).