1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[4,5-c]pyridine-4-carboxylic acid

C21H13ClF3N5O3 — CID 23154938

IUPAC1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[4,5-c]pyridine-4-carboxylic acid
SMILESO=C(Nc1ccc(-n2cnc3c(C(=O)O)nccc32)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H13ClF3N5O3/c22-15-6-3-12(9-14(15)21(23,24)25)29-20(33)28-11-1-4-13(5-2-11)30-10-27-17-16(30)7-8-26-18(17)19(31)32/h1-10H,(H,31,32)(H2,28,29,33)
InChIKeyAJTXOPHCHLDGPB-UHFFFAOYSA-N
MW475.81 g/mol
LogP5.43
Rot. Bonds4

About 1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[4,5-c]pyridine-4-carboxylic acid

1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[4,5-c]pyridine-4-carboxylic acid (PubChem CID 23154938) has the molecular formula C21H13ClF3N5O3 and a molecular weight of 475.81 g/mol. Its IUPAC name is 1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[4,5-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[4,5-c]pyridine-4-carboxylic acid
PubChem CID23154938
Molecular FormulaC21H13ClF3N5O3
Molecular Weight475.81 g/mol
Exact Mass475.07
IUPAC Name1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[4,5-c]pyridine-4-carboxylic acid
SMILESO=C(Nc1ccc(-n2cnc3c(C(=O)O)nccc32)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H13ClF3N5O3/c22-15-6-3-12(9-14(15)21(23,24)25)29-20(33)28-11-1-4-13(5-2-11)30-10-27-17-16(30)7-8-26-18(17)19(31)32/h1-10H,(H,31,32)(H2,28,29,33)
InChIKeyAJTXOPHCHLDGPB-UHFFFAOYSA-N
XLogP5.43
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.81
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[4,5-c]pyridine-4-carboxylic acid?
The IUPAC name of 1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[4,5-c]pyridine-4-carboxylic acid (CID 23154938) is 1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[4,5-c]pyridine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[4,5-c]pyridine-4-carboxylic acid?
The canonical SMILES for 1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[4,5-c]pyridine-4-carboxylic acid is O=C(Nc1ccc(-n2cnc3c(C(=O)O)nccc32)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[4,5-c]pyridine-4-carboxylic acid?
The InChIKey is AJTXOPHCHLDGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N5O3/c22-15-6-3-12(9-14(15)21(23,24)25)29-20(33)28-11-1-4-13(5-2-11)30-10-27-17-16(30)7-8-26-18(17)19(31)32/h1-10H,(H,31,32)(H2,28,29,33).
What are the key properties of 1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[4,5-c]pyridine-4-carboxylic acid?
1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[4,5-c]pyridine-4-carboxylic acid has a molecular weight of 475.81 g/mol, XLogP of 5.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[4,5-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 23154938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).