3-[[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzoic acid

C22H15ClF3N5O4 — CID 69182037

IUPAC3-[[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzoic acid
SMILESCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cc(C(=O)O)cc(C(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C22H15ClF3N5O4/c1-31-5-4-17-18(31)19(28-10-27-17)35-14-2-3-16(15(23)9-14)30-21(34)29-13-7-11(20(32)33)6-12(8-13)22(24,25)26/h2-10H,1H3,(H,32,33)(H2,29,30,34)
InChIKeyMCEKPCHCMNDIRW-UHFFFAOYSA-N
MW505.84 g/mol
LogP5.78
Rot. Bonds5

About 3-[[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzoic acid

3-[[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzoic acid (PubChem CID 69182037) has the molecular formula C22H15ClF3N5O4 and a molecular weight of 505.84 g/mol. Its IUPAC name is 3-[[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzoic acid
PubChem CID69182037
Molecular FormulaC22H15ClF3N5O4
Molecular Weight505.84 g/mol
Exact Mass505.08
IUPAC Name3-[[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzoic acid
SMILESCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cc(C(=O)O)cc(C(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C22H15ClF3N5O4/c1-31-5-4-17-18(31)19(28-10-27-17)35-14-2-3-16(15(23)9-14)30-21(34)29-13-7-11(20(32)33)6-12(8-13)22(24,25)26/h2-10H,1H3,(H,32,33)(H2,29,30,34)
InChIKeyMCEKPCHCMNDIRW-UHFFFAOYSA-N
XLogP5.78
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.84
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzoic 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

1-(1-tert-butylpyrazol-4-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea
CID 52943829
1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea
CID 52945153
(E)-but-2-enedioic acid;1-[2-fluoro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 87646295
(Z)-but-2-enedioic acid;1-[2-fluoro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 68986057
1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 164900961
1-(3-methylphenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea
CID 52941625
N-[3-methoxy-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]acetamide
CID 170566547
N-methyl-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyaniline
CID 143388806
1-[2-chloro-4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)oxyphenyl]-3-(4-methylphenyl)urea
CID 164900895
5-methyl-4-phenoxypyrrolo[3,2-d]pyrimidine
CID 91243415
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-chlorobenzoic acid
CID 11293246
3-(1,1-difluoroethoxy)-N-methylaniline;N-[2-methyl-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]formamide
CID 143388846

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzoic acid (CID 69182037) is 3-[[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzoic acid is Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cc(C(=O)O)cc(C(F)(F)F)c4)c(Cl)c3)c21.
What is the InChIKey of 3-[[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is MCEKPCHCMNDIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N5O4/c1-31-5-4-17-18(31)19(28-10-27-17)35-14-2-3-16(15(23)9-14)30-21(34)29-13-7-11(20(32)33)6-12(8-13)22(24,25)26/h2-10H,1H3,(H,32,33)(H2,29,30,34).
What are the key properties of 3-[[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzoic acid?
3-[[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 505.84 g/mol, XLogP of 5.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 69182037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).