6-[2-amino-5-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol

C27H30F2N4O — CID 167196887

IUPAC6-[2-amino-5-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol
SMILESNc1ncc(-c2ccc(C3CCN(CC(F)F)CC3)cc2)cc1-c1ccc2c(c1)CCNC2O
InChIInChI=1S/C27H30F2N4O/c28-25(29)16-33-11-8-19(9-12-33)17-1-3-18(4-2-17)22-14-24(26(30)32-15-22)20-5-6-23-21(13-20)7-10-31-27(23)34/h1-6,13-15,19,25,27,31,34H,7-12,16H2,(H2,30,32)
InChIKeyBUZUMWCEFQYOOM-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.58
Rot. Bonds5

About 6-[2-amino-5-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol

6-[2-amino-5-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol (PubChem CID 167196887) has the molecular formula C27H30F2N4O and a molecular weight of 464.56 g/mol. Its IUPAC name is 6-[2-amino-5-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol.

Molecular Properties

Compound Name6-[2-amino-5-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol
PubChem CID167196887
Molecular FormulaC27H30F2N4O
Molecular Weight464.56 g/mol
Exact Mass464.24
IUPAC Name6-[2-amino-5-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol
SMILESNc1ncc(-c2ccc(C3CCN(CC(F)F)CC3)cc2)cc1-c1ccc2c(c1)CCNC2O
InChIInChI=1S/C27H30F2N4O/c28-25(29)16-33-11-8-19(9-12-33)17-1-3-18(4-2-17)22-14-24(26(30)32-15-22)20-5-6-23-21(13-20)7-10-31-27(23)34/h1-6,13-15,19,25,27,31,34H,7-12,16H2,(H2,30,32)
InChIKeyBUZUMWCEFQYOOM-UHFFFAOYSA-N
XLogP4.58
TPSA74.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol?
The IUPAC name of 6-[2-amino-5-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol (CID 167196887) is 6-[2-amino-5-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol.
What is the SMILES notation for 6-[2-amino-5-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol?
The canonical SMILES for 6-[2-amino-5-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol is Nc1ncc(-c2ccc(C3CCN(CC(F)F)CC3)cc2)cc1-c1ccc2c(c1)CCNC2O.
What is the InChIKey of 6-[2-amino-5-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol?
The InChIKey is BUZUMWCEFQYOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O/c28-25(29)16-33-11-8-19(9-12-33)17-1-3-18(4-2-17)22-14-24(26(30)32-15-22)20-5-6-23-21(13-20)7-10-31-27(23)34/h1-6,13-15,19,25,27,31,34H,7-12,16H2,(H2,30,32).
What are the key properties of 6-[2-amino-5-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol?
6-[2-amino-5-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol has a molecular weight of 464.56 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-5-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol is sourced from PubChem (CID 167196887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).