5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

C25H15ClF3N3O2 — CID 53340542

IUPAC5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cccc2c(Oc3cc(Cl)nc4[nH]ccc34)cccc12
InChIInChI=1S/C25H15ClF3N3O2/c26-22-13-21(19-10-11-30-23(19)32-22)34-20-9-3-6-16-17(20)7-2-8-18(16)24(33)31-15-5-1-4-14(12-15)25(27,28)29/h1-13H,(H,30,32)(H,31,33)
InChIKeyMIFXPNRQMKIQMC-UHFFFAOYSA-N
MW481.86 g/mol
LogP7.43
Rot. Bonds4

About 5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 53340542) has the molecular formula C25H15ClF3N3O2 and a molecular weight of 481.86 g/mol. Its IUPAC name is 5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
PubChem CID53340542
Molecular FormulaC25H15ClF3N3O2
Molecular Weight481.86 g/mol
Exact Mass481.08
IUPAC Name5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cccc2c(Oc3cc(Cl)nc4[nH]ccc34)cccc12
InChIInChI=1S/C25H15ClF3N3O2/c26-22-13-21(19-10-11-30-23(19)32-22)34-20-9-3-6-16-17(20)7-2-8-18(16)24(33)31-15-5-1-4-14(12-15)25(27,28)29/h1-13H,(H,30,32)(H,31,33)
InChIKeyMIFXPNRQMKIQMC-UHFFFAOYSA-N
XLogP7.43
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.86
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The IUPAC name of 5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 53340542) is 5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The canonical SMILES for 5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2c(Oc3cc(Cl)nc4[nH]ccc34)cccc12.
What is the InChIKey of 5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The InChIKey is MIFXPNRQMKIQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClF3N3O2/c26-22-13-21(19-10-11-30-23(19)32-22)34-20-9-3-6-16-17(20)7-2-8-18(16)24(33)31-15-5-1-4-14(12-15)25(27,28)29/h1-13H,(H,30,32)(H,31,33).
What are the key properties of 5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 481.86 g/mol, XLogP of 7.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 53340542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).