2-[6-[[(1S,2R,3R)-2-fluoro-3-methyl-3-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol

C27H33F2N5OS — CID 167306393

IUPAC2-[6-[[(1S,2R,3R)-2-fluoro-3-methyl-3-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol
SMILESCCC[C@]1(C)CCCC[C@H](N(C)c2cnc(-c3ccc(-c4cc(SC)ncc4F)cc3O)nn2)[C@@H]1F
InChIInChI=1S/C27H33F2N5OS/c1-5-11-27(2)12-7-6-8-21(25(27)29)34(3)23-16-31-26(33-32-23)18-10-9-17(13-22(18)35)19-14-24(36-4)30-15-20(19)28/h9-10,13-16,21,25,35H,5-8,11-12H2,1-4H3/t21-,25-,27+/m0/s1
InChIKeyFBMPZHKDVALIHE-IDNYDCHQSA-N
MW513.66 g/mol
LogP6.69
Rot. Bonds7

About 2-[6-[[(1S,2R,3R)-2-fluoro-3-methyl-3-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol

2-[6-[[(1S,2R,3R)-2-fluoro-3-methyl-3-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol (PubChem CID 167306393) has the molecular formula C27H33F2N5OS and a molecular weight of 513.66 g/mol. Its IUPAC name is 2-[6-[[(1S,2R,3R)-2-fluoro-3-methyl-3-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol.

Molecular Properties

Compound Name2-[6-[[(1S,2R,3R)-2-fluoro-3-methyl-3-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol
PubChem CID167306393
Molecular FormulaC27H33F2N5OS
Molecular Weight513.66 g/mol
Exact Mass513.24
IUPAC Name2-[6-[[(1S,2R,3R)-2-fluoro-3-methyl-3-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol
SMILESCCC[C@]1(C)CCCC[C@H](N(C)c2cnc(-c3ccc(-c4cc(SC)ncc4F)cc3O)nn2)[C@@H]1F
InChIInChI=1S/C27H33F2N5OS/c1-5-11-27(2)12-7-6-8-21(25(27)29)34(3)23-16-31-26(33-32-23)18-10-9-17(13-22(18)35)19-14-24(36-4)30-15-20(19)28/h9-10,13-16,21,25,35H,5-8,11-12H2,1-4H3/t21-,25-,27+/m0/s1
InChIKeyFBMPZHKDVALIHE-IDNYDCHQSA-N
XLogP6.69
TPSA75.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[(1S,2R,3R)-2-fluoro-3-methyl-3-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,2R,3R)-2-fluoro-3-methyl-3-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol?
The IUPAC name of 2-[6-[[(1S,2R,3R)-2-fluoro-3-methyl-3-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol (CID 167306393) is 2-[6-[[(1S,2R,3R)-2-fluoro-3-methyl-3-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol.
What is the SMILES notation for 2-[6-[[(1S,2R,3R)-2-fluoro-3-methyl-3-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol?
The canonical SMILES for 2-[6-[[(1S,2R,3R)-2-fluoro-3-methyl-3-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol is CCC[C@]1(C)CCCC[C@H](N(C)c2cnc(-c3ccc(-c4cc(SC)ncc4F)cc3O)nn2)[C@@H]1F.
What is the InChIKey of 2-[6-[[(1S,2R,3R)-2-fluoro-3-methyl-3-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol?
The InChIKey is FBMPZHKDVALIHE-IDNYDCHQSA-N. The full InChI is InChI=1S/C27H33F2N5OS/c1-5-11-27(2)12-7-6-8-21(25(27)29)34(3)23-16-31-26(33-32-23)18-10-9-17(13-22(18)35)19-14-24(36-4)30-15-20(19)28/h9-10,13-16,21,25,35H,5-8,11-12H2,1-4H3/t21-,25-,27+/m0/s1.
What are the key properties of 2-[6-[[(1S,2R,3R)-2-fluoro-3-methyl-3-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol?
2-[6-[[(1S,2R,3R)-2-fluoro-3-methyl-3-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol has a molecular weight of 513.66 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,2R,3R)-2-fluoro-3-methyl-3-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol is sourced from PubChem (CID 167306393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).