N-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide

C22H17FN4O2 — CID 167939843

IUPACN-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
SMILESN#Cc1cc(Oc2ccc(NC(=O)c3cc(F)cc4c3CCNC4)cc2)ccn1
InChIInChI=1S/C22H17FN4O2/c23-15-9-14-13-25-7-6-20(14)21(10-15)22(28)27-16-1-3-18(4-2-16)29-19-5-8-26-17(11-19)12-24/h1-5,8-11,25H,6-7,13H2,(H,27,28)
InChIKeyFYIYZUSMGJGGRR-UHFFFAOYSA-N
MW388.40 g/mol
LogP3.78
Rot. Bonds4

About N-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide

N-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide (PubChem CID 167939843) has the molecular formula C22H17FN4O2 and a molecular weight of 388.40 g/mol. Its IUPAC name is N-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
PubChem CID167939843
Molecular FormulaC22H17FN4O2
Molecular Weight388.40 g/mol
Exact Mass388.13
IUPAC NameN-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
SMILESN#Cc1cc(Oc2ccc(NC(=O)c3cc(F)cc4c3CCNC4)cc2)ccn1
InChIInChI=1S/C22H17FN4O2/c23-15-9-14-13-25-7-6-20(14)21(10-15)22(28)27-16-1-3-18(4-2-16)29-19-5-8-26-17(11-19)12-24/h1-5,8-11,25H,6-7,13H2,(H,27,28)
InChIKeyFYIYZUSMGJGGRR-UHFFFAOYSA-N
XLogP3.78
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
The IUPAC name of N-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide (CID 167939843) is N-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide.
What is the SMILES notation for N-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
The canonical SMILES for N-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide is N#Cc1cc(Oc2ccc(NC(=O)c3cc(F)cc4c3CCNC4)cc2)ccn1.
What is the InChIKey of N-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
The InChIKey is FYIYZUSMGJGGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2/c23-15-9-14-13-25-7-6-20(14)21(10-15)22(28)27-16-1-3-18(4-2-16)29-19-5-8-26-17(11-19)12-24/h1-5,8-11,25H,6-7,13H2,(H,27,28).
What are the key properties of N-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
N-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide has a molecular weight of 388.40 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide is sourced from PubChem (CID 167939843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).