7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methyl-3-(2,2,2-trifluoroethyl)quinazolin-4-one

C24H26F4N6O2 — CID 166586327

IUPAC7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methyl-3-(2,2,2-trifluoroethyl)quinazolin-4-one
SMILESCc1nc2cc(-c3ccc(N(C)[C@H]4CC5CCC([C@H]4F)N5C)nn3)c(O)cc2c(=O)n1CC(F)(F)F
InChIInChI=1S/C24H26F4N6O2/c1-12-29-17-9-14(20(35)10-15(17)23(36)34(12)11-24(26,27)28)16-5-7-21(31-30-16)33(3)19-8-13-4-6-18(22(19)25)32(13)2/h5,7,9-10,13,18-19,22,35H,4,6,8,11H2,1-3H3/t13?,18?,19-,22+/m0/s1
InChIKeyUFHUHQQKQQTWCM-DFWHBUGZSA-N
MW506.50 g/mol
LogP3.44
Rot. Bonds4

About 7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methyl-3-(2,2,2-trifluoroethyl)quinazolin-4-one

7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methyl-3-(2,2,2-trifluoroethyl)quinazolin-4-one (PubChem CID 166586327) has the molecular formula C24H26F4N6O2 and a molecular weight of 506.50 g/mol. Its IUPAC name is 7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methyl-3-(2,2,2-trifluoroethyl)quinazolin-4-one.

Molecular Properties

Compound Name7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methyl-3-(2,2,2-trifluoroethyl)quinazolin-4-one
PubChem CID166586327
Molecular FormulaC24H26F4N6O2
Molecular Weight506.50 g/mol
Exact Mass506.21
IUPAC Name7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methyl-3-(2,2,2-trifluoroethyl)quinazolin-4-one
SMILESCc1nc2cc(-c3ccc(N(C)[C@H]4CC5CCC([C@H]4F)N5C)nn3)c(O)cc2c(=O)n1CC(F)(F)F
InChIInChI=1S/C24H26F4N6O2/c1-12-29-17-9-14(20(35)10-15(17)23(36)34(12)11-24(26,27)28)16-5-7-21(31-30-16)33(3)19-8-13-4-6-18(22(19)25)32(13)2/h5,7,9-10,13,18-19,22,35H,4,6,8,11H2,1-3H3/t13?,18?,19-,22+/m0/s1
InChIKeyUFHUHQQKQQTWCM-DFWHBUGZSA-N
XLogP3.44
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methyl-3-(2,2,2-trifluoroethyl)quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methyl-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The IUPAC name of 7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methyl-3-(2,2,2-trifluoroethyl)quinazolin-4-one (CID 166586327) is 7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methyl-3-(2,2,2-trifluoroethyl)quinazolin-4-one.
What is the SMILES notation for 7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methyl-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The canonical SMILES for 7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methyl-3-(2,2,2-trifluoroethyl)quinazolin-4-one is Cc1nc2cc(-c3ccc(N(C)[C@H]4CC5CCC([C@H]4F)N5C)nn3)c(O)cc2c(=O)n1CC(F)(F)F.
What is the InChIKey of 7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methyl-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The InChIKey is UFHUHQQKQQTWCM-DFWHBUGZSA-N. The full InChI is InChI=1S/C24H26F4N6O2/c1-12-29-17-9-14(20(35)10-15(17)23(36)34(12)11-24(26,27)28)16-5-7-21(31-30-16)33(3)19-8-13-4-6-18(22(19)25)32(13)2/h5,7,9-10,13,18-19,22,35H,4,6,8,11H2,1-3H3/t13?,18?,19-,22+/m0/s1.
What are the key properties of 7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methyl-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methyl-3-(2,2,2-trifluoroethyl)quinazolin-4-one has a molecular weight of 506.50 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methyl-3-(2,2,2-trifluoroethyl)quinazolin-4-one is sourced from PubChem (CID 166586327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).