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

C23H18F3N5O3 — CID 57445316

IUPAC3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2c(C(N)=O)[nH]c3ncccc23)cc1
InChIInChI=1S/C23H18F3N5O3/c1-34-17-9-6-13(23(24,25)26)11-16(17)30-22(33)29-14-7-4-12(5-8-14)18-15-3-2-10-28-21(15)31-19(18)20(27)32/h2-11H,1H3,(H2,27,32)(H,28,31)(H2,29,30,33)
InChIKeyYCYVCBQVRBIIDZ-UHFFFAOYSA-N
MW469.42 g/mol
LogP5.00
Rot. Bonds5

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

3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 57445316) has the molecular formula C23H18F3N5O3 and a molecular weight of 469.42 g/mol. Its IUPAC name is 3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID57445316
Molecular FormulaC23H18F3N5O3
Molecular Weight469.42 g/mol
Exact Mass469.14
IUPAC Name3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2c(C(N)=O)[nH]c3ncccc23)cc1
InChIInChI=1S/C23H18F3N5O3/c1-34-17-9-6-13(23(24,25)26)11-16(17)30-22(33)29-14-7-4-12(5-8-14)18-15-3-2-10-28-21(15)31-19(18)20(27)32/h2-11H,1H3,(H2,27,32)(H,28,31)(H2,29,30,33)
InChIKeyYCYVCBQVRBIIDZ-UHFFFAOYSA-N
XLogP5.00
TPSA122.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.42
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 57445316) is 3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2c(C(N)=O)[nH]c3ncccc23)cc1.
What is the InChIKey of 3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is YCYVCBQVRBIIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O3/c1-34-17-9-6-13(23(24,25)26)11-16(17)30-22(33)29-14-7-4-12(5-8-14)18-15-3-2-10-28-21(15)31-19(18)20(27)32/h2-11H,1H3,(H2,27,32)(H,28,31)(H2,29,30,33).
What are the key properties of 3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 469.42 g/mol, XLogP of 5.00, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 57445316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).