3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]pyridin-2-amine

C27H27F3N4O — CID 166093095

IUPAC3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]pyridin-2-amine
SMILESC=C1NCCc2cc(-c3cc(-c4ccc(C5CN(CC(F)(F)F)CCO5)cc4)cnc3N)ccc21
InChIInChI=1S/C27H27F3N4O/c1-17-23-7-6-20(12-21(23)8-9-32-17)24-13-22(14-33-26(24)31)18-2-4-19(5-3-18)25-15-34(10-11-35-25)16-27(28,29)30/h2-7,12-14,25,32H,1,8-11,15-16H2,(H2,31,33)
InChIKeyYJMKUBUHSPTUCX-UHFFFAOYSA-N
MW480.53 g/mol
LogP5.05
Rot. Bonds4

About 3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]pyridin-2-amine

3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]pyridin-2-amine (PubChem CID 166093095) has the molecular formula C27H27F3N4O and a molecular weight of 480.53 g/mol. Its IUPAC name is 3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]pyridin-2-amine.

Molecular Properties

Compound Name3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]pyridin-2-amine
PubChem CID166093095
Molecular FormulaC27H27F3N4O
Molecular Weight480.53 g/mol
Exact Mass480.21
IUPAC Name3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]pyridin-2-amine
SMILESC=C1NCCc2cc(-c3cc(-c4ccc(C5CN(CC(F)(F)F)CCO5)cc4)cnc3N)ccc21
InChIInChI=1S/C27H27F3N4O/c1-17-23-7-6-20(12-21(23)8-9-32-17)24-13-22(14-33-26(24)31)18-2-4-19(5-3-18)25-15-34(10-11-35-25)16-27(28,29)30/h2-7,12-14,25,32H,1,8-11,15-16H2,(H2,31,33)
InChIKeyYJMKUBUHSPTUCX-UHFFFAOYSA-N
XLogP5.05
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]pyridin-2-amine?
The IUPAC name of 3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]pyridin-2-amine (CID 166093095) is 3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]pyridin-2-amine.
What is the SMILES notation for 3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]pyridin-2-amine?
The canonical SMILES for 3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]pyridin-2-amine is C=C1NCCc2cc(-c3cc(-c4ccc(C5CN(CC(F)(F)F)CCO5)cc4)cnc3N)ccc21.
What is the InChIKey of 3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]pyridin-2-amine?
The InChIKey is YJMKUBUHSPTUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O/c1-17-23-7-6-20(12-21(23)8-9-32-17)24-13-22(14-33-26(24)31)18-2-4-19(5-3-18)25-15-34(10-11-35-25)16-27(28,29)30/h2-7,12-14,25,32H,1,8-11,15-16H2,(H2,31,33).
What are the key properties of 3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]pyridin-2-amine?
3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]pyridin-2-amine has a molecular weight of 480.53 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-[4-(2,2,2-trifluoroethyl)morpholin-2-yl]phenyl]pyridin-2-amine is sourced from PubChem (CID 166093095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).