5-[4-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid

C27H21ClF2N2O4 — CID 58167838

IUPAC5-[4-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
SMILESCC(F)(F)c1cc(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)O)c[nH]4)c3)cc2)ccc1Cl
InChIInChI=1S/C27H21ClF2N2O4/c1-27(29,30)22-12-17(4-7-23(22)28)11-19(33)10-16-2-5-20(6-3-16)36-21-8-9-31-25(14-21)24-13-18(15-32-24)26(34)35/h2-9,12-15,32H,10-11H2,1H3,(H,34,35)
InChIKeyCCMSBPMHGHOPSZ-UHFFFAOYSA-N
MW510.92 g/mol
LogP6.69
Rot. Bonds9

About 5-[4-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid

5-[4-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 58167838) has the molecular formula C27H21ClF2N2O4 and a molecular weight of 510.92 g/mol. Its IUPAC name is 5-[4-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
PubChem CID58167838
Molecular FormulaC27H21ClF2N2O4
Molecular Weight510.92 g/mol
Exact Mass510.12
IUPAC Name5-[4-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
SMILESCC(F)(F)c1cc(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)O)c[nH]4)c3)cc2)ccc1Cl
InChIInChI=1S/C27H21ClF2N2O4/c1-27(29,30)22-12-17(4-7-23(22)28)11-19(33)10-16-2-5-20(6-3-16)36-21-8-9-31-25(14-21)24-13-18(15-32-24)26(34)35/h2-9,12-15,32H,10-11H2,1H3,(H,34,35)
InChIKeyCCMSBPMHGHOPSZ-UHFFFAOYSA-N
XLogP6.69
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.92
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[4-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Chloro-5-[4-(2-methoxyethoxy)phenyl]-1h-indole-3-carboxylic acid
CID 71765798
6-chloro-5-{4-[3-(morpholin-4-yl)propoxy]phenyl}-1H-indole-3-carboxylic acid
CID 71765951
5-{4-[3-fluoro-4-({[(3-methylphenyl)amino]carbonyl}amino)phenoxy]pyridin-2-yl}-1H-pyrrole-3-carboxylic acid
CID 51000963
5-{4-[3-fluoro-4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]pyridin-2-yl}-1H-pyrrole-3-carboxylic acid
CID 51001123
5-{4-[4-({[(3-methylphenyl)amino]carbonyl}amino)phenoxy]pyridin-2-yl}-1H-pyrrole-3-carboxylic acid
CID 51001283
5-[4-[2-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
CID 51001284
5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridin-2-yl]-1H-pyrrole-3-carboxylic acid
CID 51001285
5-{4-[4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]pyridin-2-yl}-1H-pyrrole-3-carboxylic acid
CID 51001287
5-[4-(2-fluoro-5-{[(2-fluoro-5-methylphenyl)amino]carbonyl}phenoxy)pyridin-2-yl]-1H-pyrrole-3-carboxylic acid
CID 51001540
5-{4-[3-(2-Fluoro-5-methyl-phenylcarbamoyl)-phenoxy]-pyridin-2-yl}-1H-pyrrole-3-carboxylic acid
CID 51001626
5-[4-[3-[(3-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
CID 51001629
2-hydroxyethyl 5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridin-2-yl]-1H-pyrrole-3-carboxylate
CID 69810461

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[4-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid (CID 58167838) is 5-[4-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[4-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid is CC(F)(F)c1cc(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)O)c[nH]4)c3)cc2)ccc1Cl.
What is the InChIKey of 5-[4-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is CCMSBPMHGHOPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF2N2O4/c1-27(29,30)22-12-17(4-7-23(22)28)11-19(33)10-16-2-5-20(6-3-16)36-21-8-9-31-25(14-21)24-13-18(15-32-24)26(34)35/h2-9,12-15,32H,10-11H2,1H3,(H,34,35).
What are the key properties of 5-[4-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
5-[4-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 510.92 g/mol, XLogP of 6.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 58167838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).