[(1S,5R)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid

C16H21F3N4O2S — CID 166709031

IUPAC[(1S,5R)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid
SMILESCc1c(N2C[C@@H]3C(CS(=O)O)[C@@H]3C2)nc(N2CC[C@@H]2C)nc1C(F)(F)F
InChIInChI=1S/C16H21F3N4O2S/c1-8-3-4-23(8)15-20-13(16(17,18)19)9(2)14(21-15)22-5-10-11(6-22)12(10)7-26(24)25/h8,10-12H,3-7H2,1-2H3,(H,24,25)/t8-,10-,11+,12?/m0/s1
InChIKeyQRTUAKGMSMMCQT-TTYIIPLBSA-N
MW390.43 g/mol
LogP2.31
Rot. Bonds4

About [(1S,5R)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid

[(1S,5R)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid (PubChem CID 166709031) has the molecular formula C16H21F3N4O2S and a molecular weight of 390.43 g/mol. Its IUPAC name is [(1S,5R)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid.

Molecular Properties

Compound Name[(1S,5R)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid
PubChem CID166709031
Molecular FormulaC16H21F3N4O2S
Molecular Weight390.43 g/mol
Exact Mass390.13
IUPAC Name[(1S,5R)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid
SMILESCc1c(N2C[C@@H]3C(CS(=O)O)[C@@H]3C2)nc(N2CC[C@@H]2C)nc1C(F)(F)F
InChIInChI=1S/C16H21F3N4O2S/c1-8-3-4-23(8)15-20-13(16(17,18)19)9(2)14(21-15)22-5-10-11(6-22)12(10)7-26(24)25/h8,10-12H,3-7H2,1-2H3,(H,24,25)/t8-,10-,11+,12?/m0/s1
InChIKeyQRTUAKGMSMMCQT-TTYIIPLBSA-N
XLogP2.31
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid?
The IUPAC name of [(1S,5R)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid (CID 166709031) is [(1S,5R)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid.
What is the SMILES notation for [(1S,5R)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid?
The canonical SMILES for [(1S,5R)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid is Cc1c(N2C[C@@H]3C(CS(=O)O)[C@@H]3C2)nc(N2CC[C@@H]2C)nc1C(F)(F)F.
What is the InChIKey of [(1S,5R)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid?
The InChIKey is QRTUAKGMSMMCQT-TTYIIPLBSA-N. The full InChI is InChI=1S/C16H21F3N4O2S/c1-8-3-4-23(8)15-20-13(16(17,18)19)9(2)14(21-15)22-5-10-11(6-22)12(10)7-26(24)25/h8,10-12H,3-7H2,1-2H3,(H,24,25)/t8-,10-,11+,12?/m0/s1.
What are the key properties of [(1S,5R)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid?
[(1S,5R)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid has a molecular weight of 390.43 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid is sourced from PubChem (CID 166709031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).