3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C22H15F4N5O2 — CID 57445340

IUPAC3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESNC(=O)c1[nH]c2cnccc2c1-c1ccc(NC(=O)Nc2cc(F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H15F4N5O2/c23-13-7-12(22(24,25)26)8-15(9-13)30-21(33)29-14-3-1-11(2-4-14)18-16-5-6-28-10-17(16)31-19(18)20(27)32/h1-10,31H,(H2,27,32)(H2,29,30,33)
InChIKeySUXDHTDMDRXBGJ-UHFFFAOYSA-N
MW457.39 g/mol
LogP5.13
Rot. Bonds4

About 3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 57445340) has the molecular formula C22H15F4N5O2 and a molecular weight of 457.39 g/mol. Its IUPAC name is 3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID57445340
Molecular FormulaC22H15F4N5O2
Molecular Weight457.39 g/mol
Exact Mass457.12
IUPAC Name3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESNC(=O)c1[nH]c2cnccc2c1-c1ccc(NC(=O)Nc2cc(F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H15F4N5O2/c23-13-7-12(22(24,25)26)8-15(9-13)30-21(33)29-14-3-1-11(2-4-14)18-16-5-6-28-10-17(16)31-19(18)20(27)32/h1-10,31H,(H2,27,32)(H2,29,30,33)
InChIKeySUXDHTDMDRXBGJ-UHFFFAOYSA-N
XLogP5.13
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.39
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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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-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67198510
3-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 57445324
3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 57445292
3-[4-[(3-fluoro-4-methylphenyl)carbamoylamino]phenyl]-1H-indole-2-carboxamide
CID 11545848
1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)phenyl]urea
CID 141145769
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
CID 16755222
1-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-3-ylurea
CID 108865005
3-[4-[(3,4-dimethylphenyl)carbamoylamino]phenyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
CID 11696970
1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 108897036
1-N'-[3-fluoro-5-(trifluoromethyl)phenyl]ethene-1,1-diamine
CID 129016941
3-[5-carbamoyl-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid
CID 67213483

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 57445340) is 3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is NC(=O)c1[nH]c2cnccc2c1-c1ccc(NC(=O)Nc2cc(F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is SUXDHTDMDRXBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N5O2/c23-13-7-12(22(24,25)26)8-15(9-13)30-21(33)29-14-3-1-11(2-4-14)18-16-5-6-28-10-17(16)31-19(18)20(27)32/h1-10,31H,(H2,27,32)(H2,29,30,33).
What are the key properties of 3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 457.39 g/mol, XLogP of 5.13, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 57445340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).