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

C17H22F2N4O2 — CID 138374780

IUPAC2-[(1R,5S)-3-[6-(difluoromethyl)-5-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESCc1c(C(F)F)nc(N2CC[C@@H]2C)nc1N1C[C@@H]2C(CC(=O)O)[C@@H]2C1
InChIInChI=1S/C17H22F2N4O2/c1-8-3-4-23(8)17-20-14(15(18)19)9(2)16(21-17)22-6-11-10(5-13(24)25)12(11)7-22/h8,10-12,15H,3-7H2,1-2H3,(H,24,25)/t8-,10?,11-,12+/m0/s1
InChIKeyLVJUPDGITGVFAM-OTQBISOXSA-N
MW352.39 g/mol
LogP2.48
Rot. Bonds5

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

2-[(1R,5S)-3-[6-(difluoromethyl)-5-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 138374780) has the molecular formula C17H22F2N4O2 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[(1R,5S)-3-[6-(difluoromethyl)-5-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5S)-3-[6-(difluoromethyl)-5-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
PubChem CID138374780
Molecular FormulaC17H22F2N4O2
Molecular Weight352.39 g/mol
Exact Mass352.17
IUPAC Name2-[(1R,5S)-3-[6-(difluoromethyl)-5-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESCc1c(C(F)F)nc(N2CC[C@@H]2C)nc1N1C[C@@H]2C(CC(=O)O)[C@@H]2C1
InChIInChI=1S/C17H22F2N4O2/c1-8-3-4-23(8)17-20-14(15(18)19)9(2)16(21-17)22-6-11-10(5-13(24)25)12(11)7-22/h8,10-12,15H,3-7H2,1-2H3,(H,24,25)/t8-,10?,11-,12+/m0/s1
InChIKeyLVJUPDGITGVFAM-OTQBISOXSA-N
XLogP2.48
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-[6-(difluoromethyl)-5-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The IUPAC name of 2-[(1R,5S)-3-[6-(difluoromethyl)-5-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 138374780) is 2-[(1R,5S)-3-[6-(difluoromethyl)-5-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.
What is the SMILES notation for 2-[(1R,5S)-3-[6-(difluoromethyl)-5-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The canonical SMILES for 2-[(1R,5S)-3-[6-(difluoromethyl)-5-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is Cc1c(C(F)F)nc(N2CC[C@@H]2C)nc1N1C[C@@H]2C(CC(=O)O)[C@@H]2C1.
What is the InChIKey of 2-[(1R,5S)-3-[6-(difluoromethyl)-5-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The InChIKey is LVJUPDGITGVFAM-OTQBISOXSA-N. The full InChI is InChI=1S/C17H22F2N4O2/c1-8-3-4-23(8)17-20-14(15(18)19)9(2)16(21-17)22-6-11-10(5-13(24)25)12(11)7-22/h8,10-12,15H,3-7H2,1-2H3,(H,24,25)/t8-,10?,11-,12+/m0/s1.
What are the key properties of 2-[(1R,5S)-3-[6-(difluoromethyl)-5-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
2-[(1R,5S)-3-[6-(difluoromethyl)-5-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid has a molecular weight of 352.39 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-3-[6-(difluoromethyl)-5-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 138374780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).