2-[(1S,5R)-3-[6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

C16H20F2N4O3 — CID 129309712

IUPAC2-[(1S,5R)-3-[6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESC[C@H]1[C@H](O)CN1c1nc(C(F)F)cc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)n1
InChIInChI=1S/C16H20F2N4O3/c1-7-12(23)6-22(7)16-19-11(15(17)18)3-13(20-16)21-4-9-8(2-14(24)25)10(9)5-21/h3,7-10,12,15,23H,2,4-6H2,1H3,(H,24,25)/t7-,8?,9-,10+,12+/m0/s1
InChIKeyZLNJGZMQIVRIGX-SRVKDNBPSA-N
MW354.36 g/mol
LogP1.14
Rot. Bonds5

About 2-[(1S,5R)-3-[6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

2-[(1S,5R)-3-[6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 129309712) has the molecular formula C16H20F2N4O3 and a molecular weight of 354.36 g/mol. Its IUPAC name is 2-[(1S,5R)-3-[6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R)-3-[6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
PubChem CID129309712
Molecular FormulaC16H20F2N4O3
Molecular Weight354.36 g/mol
Exact Mass354.15
IUPAC Name2-[(1S,5R)-3-[6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESC[C@H]1[C@H](O)CN1c1nc(C(F)F)cc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)n1
InChIInChI=1S/C16H20F2N4O3/c1-7-12(23)6-22(7)16-19-11(15(17)18)3-13(20-16)21-4-9-8(2-14(24)25)10(9)5-21/h3,7-10,12,15,23H,2,4-6H2,1H3,(H,24,25)/t7-,8?,9-,10+,12+/m0/s1
InChIKeyZLNJGZMQIVRIGX-SRVKDNBPSA-N
XLogP1.14
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-[6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The IUPAC name of 2-[(1S,5R)-3-[6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 129309712) is 2-[(1S,5R)-3-[6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5R)-3-[6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The canonical SMILES for 2-[(1S,5R)-3-[6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is C[C@H]1[C@H](O)CN1c1nc(C(F)F)cc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)n1.
What is the InChIKey of 2-[(1S,5R)-3-[6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The InChIKey is ZLNJGZMQIVRIGX-SRVKDNBPSA-N. The full InChI is InChI=1S/C16H20F2N4O3/c1-7-12(23)6-22(7)16-19-11(15(17)18)3-13(20-16)21-4-9-8(2-14(24)25)10(9)5-21/h3,7-10,12,15,23H,2,4-6H2,1H3,(H,24,25)/t7-,8?,9-,10+,12+/m0/s1.
What are the key properties of 2-[(1S,5R)-3-[6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
2-[(1S,5R)-3-[6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid has a molecular weight of 354.36 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-[6-(difluoromethyl)-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 129309712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).