8-[[(1R,5S)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-7,8λ4-dithia-9-azabicyclo[4.3.0]nona-1,3,5,8-tetraene

C22H24F3N5O2S3 — CID 170172218

IUPAC8-[[(1R,5S)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-7,8λ4-dithia-9-azabicyclo[4.3.0]nona-1,3,5,8-tetraene
SMILESCc1c(N2C[C@@H]3C(CS(=O)(=O)S4=Nc5ccccc5S4)[C@@H]3C2)nc(N2CC[C@@H]2C)nc1C(F)(F)F
InChIInChI=1S/C22H24F3N5O2S3/c1-12-7-8-30(12)21-26-19(22(23,24)25)13(2)20(27-21)29-9-14-15(10-29)16(14)11-35(31,32)34-28-17-5-3-4-6-18(17)33-34/h3-6,12,14-16H,7-11H2,1-2H3/t12-,14-,15+,16?,34?/m0/s1
InChIKeyWLZRJAZWTISBIK-BOSAQYBZSA-N
MW543.66 g/mol
LogP4.57
Rot. Bonds5

About 8-[[(1R,5S)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-7,8λ4-dithia-9-azabicyclo[4.3.0]nona-1,3,5,8-tetraene

8-[[(1R,5S)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-7,8λ4-dithia-9-azabicyclo[4.3.0]nona-1,3,5,8-tetraene (PubChem CID 170172218) has the molecular formula C22H24F3N5O2S3 and a molecular weight of 543.66 g/mol. Its IUPAC name is 8-[[(1R,5S)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-7,8λ4-dithia-9-azabicyclo[4.3.0]nona-1,3,5,8-tetraene.

Molecular Properties

Compound Name8-[[(1R,5S)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-7,8λ4-dithia-9-azabicyclo[4.3.0]nona-1,3,5,8-tetraene
PubChem CID170172218
Molecular FormulaC22H24F3N5O2S3
Molecular Weight543.66 g/mol
Exact Mass543.10
IUPAC Name8-[[(1R,5S)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-7,8λ4-dithia-9-azabicyclo[4.3.0]nona-1,3,5,8-tetraene
SMILESCc1c(N2C[C@@H]3C(CS(=O)(=O)S4=Nc5ccccc5S4)[C@@H]3C2)nc(N2CC[C@@H]2C)nc1C(F)(F)F
InChIInChI=1S/C22H24F3N5O2S3/c1-12-7-8-30(12)21-26-19(22(23,24)25)13(2)20(27-21)29-9-14-15(10-29)16(14)11-35(31,32)34-28-17-5-3-4-6-18(17)33-34/h3-6,12,14-16H,7-11H2,1-2H3/t12-,14-,15+,16?,34?/m0/s1
InChIKeyWLZRJAZWTISBIK-BOSAQYBZSA-N
XLogP4.57
TPSA78.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.66
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[(1R,5S)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-7,8λ4-dithia-9-azabicyclo[4.3.0]nona-1,3,5,8-tetraene?
The IUPAC name of 8-[[(1R,5S)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-7,8λ4-dithia-9-azabicyclo[4.3.0]nona-1,3,5,8-tetraene (CID 170172218) is 8-[[(1R,5S)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-7,8λ4-dithia-9-azabicyclo[4.3.0]nona-1,3,5,8-tetraene.
What is the SMILES notation for 8-[[(1R,5S)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-7,8λ4-dithia-9-azabicyclo[4.3.0]nona-1,3,5,8-tetraene?
The canonical SMILES for 8-[[(1R,5S)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-7,8λ4-dithia-9-azabicyclo[4.3.0]nona-1,3,5,8-tetraene is Cc1c(N2C[C@@H]3C(CS(=O)(=O)S4=Nc5ccccc5S4)[C@@H]3C2)nc(N2CC[C@@H]2C)nc1C(F)(F)F.
What is the InChIKey of 8-[[(1R,5S)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-7,8λ4-dithia-9-azabicyclo[4.3.0]nona-1,3,5,8-tetraene?
The InChIKey is WLZRJAZWTISBIK-BOSAQYBZSA-N. The full InChI is InChI=1S/C22H24F3N5O2S3/c1-12-7-8-30(12)21-26-19(22(23,24)25)13(2)20(27-21)29-9-14-15(10-29)16(14)11-35(31,32)34-28-17-5-3-4-6-18(17)33-34/h3-6,12,14-16H,7-11H2,1-2H3/t12-,14-,15+,16?,34?/m0/s1.
What are the key properties of 8-[[(1R,5S)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-7,8λ4-dithia-9-azabicyclo[4.3.0]nona-1,3,5,8-tetraene?
8-[[(1R,5S)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-7,8λ4-dithia-9-azabicyclo[4.3.0]nona-1,3,5,8-tetraene has a molecular weight of 543.66 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(1R,5S)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-7,8λ4-dithia-9-azabicyclo[4.3.0]nona-1,3,5,8-tetraene is sourced from PubChem (CID 170172218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).