1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide

C22H14ClF3N4O2 — CID 46227557

IUPAC1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide
SMILESNC(=O)c1ccc2c(ccn2-c2ccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C22H14ClF3N4O2/c23-16-6-1-12(11-15(16)22(24,25)26)21(32)28-13-2-4-14(5-3-13)30-10-9-17-19(30)8-7-18(29-17)20(27)31/h1-11H,(H2,27,31)(H,28,32)
InChIKeyXGKZNQDFJFTQIB-UHFFFAOYSA-N
MW458.83 g/mol
LogP5.05
Rot. Bonds4

About 1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide

1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide (PubChem CID 46227557) has the molecular formula C22H14ClF3N4O2 and a molecular weight of 458.83 g/mol. Its IUPAC name is 1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide
PubChem CID46227557
Molecular FormulaC22H14ClF3N4O2
Molecular Weight458.83 g/mol
Exact Mass458.08
IUPAC Name1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide
SMILESNC(=O)c1ccc2c(ccn2-c2ccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C22H14ClF3N4O2/c23-16-6-1-12(11-15(16)22(24,25)26)21(32)28-13-2-4-14(5-3-13)30-10-9-17-19(30)8-7-18(29-17)20(27)31/h1-11H,(H2,27,31)(H,28,32)
InChIKeyXGKZNQDFJFTQIB-UHFFFAOYSA-N
XLogP5.05
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.83
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide?
The IUPAC name of 1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide (CID 46227557) is 1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide.
What is the SMILES notation for 1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide?
The canonical SMILES for 1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide is NC(=O)c1ccc2c(ccn2-c2ccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)n1.
What is the InChIKey of 1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide?
The InChIKey is XGKZNQDFJFTQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N4O2/c23-16-6-1-12(11-15(16)22(24,25)26)21(32)28-13-2-4-14(5-3-13)30-10-9-17-19(30)8-7-18(29-17)20(27)31/h1-11H,(H2,27,31)(H,28,32).
What are the key properties of 1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide?
1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide has a molecular weight of 458.83 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide is sourced from PubChem (CID 46227557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).