6-[2-amino-5-[4-[4-(2,2-difluoroethyl)morpholin-2-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

C26H25F3N4O2 — CID 166093881

IUPAC6-[2-amino-5-[4-[4-(2,2-difluoroethyl)morpholin-2-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(C3CN(CC(F)F)CCO3)cc2)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C26H25F3N4O2/c27-23(28)14-33-9-10-35-22(13-33)16-3-1-15(2-4-16)20-12-21(25(30)32-24(20)29)17-5-6-19-18(11-17)7-8-31-26(19)34/h1-6,11-12,22-23H,7-10,13-14H2,(H2,30,32)(H,31,34)
InChIKeyYAQOTUBKVNTEHV-UHFFFAOYSA-N
MW482.51 g/mol
LogP4.06
Rot. Bonds5

About 6-[2-amino-5-[4-[4-(2,2-difluoroethyl)morpholin-2-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-5-[4-[4-(2,2-difluoroethyl)morpholin-2-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166093881) has the molecular formula C26H25F3N4O2 and a molecular weight of 482.51 g/mol. Its IUPAC name is 6-[2-amino-5-[4-[4-(2,2-difluoroethyl)morpholin-2-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-5-[4-[4-(2,2-difluoroethyl)morpholin-2-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166093881
Molecular FormulaC26H25F3N4O2
Molecular Weight482.51 g/mol
Exact Mass482.19
IUPAC Name6-[2-amino-5-[4-[4-(2,2-difluoroethyl)morpholin-2-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(C3CN(CC(F)F)CCO3)cc2)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C26H25F3N4O2/c27-23(28)14-33-9-10-35-22(13-33)16-3-1-15(2-4-16)20-12-21(25(30)32-24(20)29)17-5-6-19-18(11-17)7-8-31-26(19)34/h1-6,11-12,22-23H,7-10,13-14H2,(H2,30,32)(H,31,34)
InChIKeyYAQOTUBKVNTEHV-UHFFFAOYSA-N
XLogP4.06
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-[2-amino-5-[4-[4-(2,2-difluoroethyl)morpholin-2-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-5-[4-[4-(2,2-difluoroethyl)morpholin-2-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166093881) is 6-[2-amino-5-[4-[4-(2,2-difluoroethyl)morpholin-2-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-amino-5-[4-[4-(2,2-difluoroethyl)morpholin-2-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-5-[4-[4-(2,2-difluoroethyl)morpholin-2-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is Nc1nc(F)c(-c2ccc(C3CN(CC(F)F)CCO3)cc2)cc1-c1ccc2c(c1)CCNC2=O.
What is the InChIKey of 6-[2-amino-5-[4-[4-(2,2-difluoroethyl)morpholin-2-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is YAQOTUBKVNTEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O2/c27-23(28)14-33-9-10-35-22(13-33)16-3-1-15(2-4-16)20-12-21(25(30)32-24(20)29)17-5-6-19-18(11-17)7-8-31-26(19)34/h1-6,11-12,22-23H,7-10,13-14H2,(H2,30,32)(H,31,34).
What are the key properties of 6-[2-amino-5-[4-[4-(2,2-difluoroethyl)morpholin-2-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[2-amino-5-[4-[4-(2,2-difluoroethyl)morpholin-2-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 482.51 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-5-[4-[4-(2,2-difluoroethyl)morpholin-2-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166093881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).