3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C23H17ClF3N5O4 — CID 67198510

IUPAC3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1[nH]c2cnccc2c1-c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H16ClN5O2.C2HF3O2/c22-13-2-1-3-15(10-13)26-21(29)25-14-6-4-12(5-7-14)18-16-8-9-24-11-17(16)27-19(18)20(23)28;3-2(4,5)1(6)7/h1-11,27H,(H2,23,28)(H2,25,26,29);(H,6,7)
InChIKeyBLFUAOVQOPWUNZ-UHFFFAOYSA-N
MW519.87 g/mol
LogP5.26
Rot. Bonds4

About 3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67198510) has the molecular formula C23H17ClF3N5O4 and a molecular weight of 519.87 g/mol. Its IUPAC name is 3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67198510
Molecular FormulaC23H17ClF3N5O4
Molecular Weight519.87 g/mol
Exact Mass519.09
IUPAC Name3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1[nH]c2cnccc2c1-c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H16ClN5O2.C2HF3O2/c22-13-2-1-3-15(10-13)26-21(29)25-14-6-4-12(5-7-14)18-16-8-9-24-11-17(16)27-19(18)20(23)28;3-2(4,5)1(6)7/h1-11,27H,(H2,23,28)(H2,25,26,29);(H,6,7)
InChIKeyBLFUAOVQOPWUNZ-UHFFFAOYSA-N
XLogP5.26
TPSA150.20 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.87
LogP ≤ 55.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 57445325
3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 57445340
3-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 57445324
3-[4-[(3-fluoro-4-methylphenyl)carbamoylamino]phenyl]-1H-indole-2-carboxamide
CID 11545848
3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 57445292
[2-carbamoyl-3-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]pyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate
CID 57445343
1-(3-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]urea
CID 84565072
1-(3-chlorophenyl)-3-[4-(1,3-dimethylindazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 90882051
CID 168763640
CID 168763640
3-[4-[(3,4-dimethylphenyl)carbamoylamino]phenyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
CID 11696970
1-[4-(3-chloroanilino)phenyl]-3-phenylurea
CID 112986987
1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)urea
CID 742623

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 67198510) is 3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)c1[nH]c2cnccc2c1-c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BLFUAOVQOPWUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O2.C2HF3O2/c22-13-2-1-3-15(10-13)26-21(29)25-14-6-4-12(5-7-14)18-16-8-9-24-11-17(16)27-19(18)20(23)28;3-2(4,5)1(6)7/h1-11,27H,(H2,23,28)(H2,25,26,29);(H,6,7).
What are the key properties of 3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 519.87 g/mol, XLogP of 5.26, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67198510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).