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

C18H24F2N4O2 — CID 129309787

IUPAC2-[(1S,5R)-3-[6-(1,1-difluoroethyl)-5-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESCc1c(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)nc(N2CC[C@@H]2C)nc1C(C)(F)F
InChIInChI=1S/C18H24F2N4O2/c1-9-4-5-24(9)17-21-15(18(3,19)20)10(2)16(22-17)23-7-12-11(6-14(25)26)13(12)8-23/h9,11-13H,4-8H2,1-3H3,(H,25,26)/t9-,11?,12-,13+/m0/s1
InChIKeySAZZPQRJVMUMRX-SMHCIBLRSA-N
MW366.41 g/mol
LogP2.65
Rot. Bonds5

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

2-[(1S,5R)-3-[6-(1,1-difluoroethyl)-5-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 129309787) has the molecular formula C18H24F2N4O2 and a molecular weight of 366.41 g/mol. Its IUPAC name is 2-[(1S,5R)-3-[6-(1,1-difluoroethyl)-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-[(1S,5R)-3-[6-(1,1-difluoroethyl)-5-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
PubChem CID129309787
Molecular FormulaC18H24F2N4O2
Molecular Weight366.41 g/mol
Exact Mass366.19
IUPAC Name2-[(1S,5R)-3-[6-(1,1-difluoroethyl)-5-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESCc1c(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)nc(N2CC[C@@H]2C)nc1C(C)(F)F
InChIInChI=1S/C18H24F2N4O2/c1-9-4-5-24(9)17-21-15(18(3,19)20)10(2)16(22-17)23-7-12-11(6-14(25)26)13(12)8-23/h9,11-13H,4-8H2,1-3H3,(H,25,26)/t9-,11?,12-,13+/m0/s1
InChIKeySAZZPQRJVMUMRX-SMHCIBLRSA-N
XLogP2.65
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-[6-(1,1-difluoroethyl)-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-[(1S,5R)-3-[6-(1,1-difluoroethyl)-5-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 129309787) is 2-[(1S,5R)-3-[6-(1,1-difluoroethyl)-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-[(1S,5R)-3-[6-(1,1-difluoroethyl)-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-[(1S,5R)-3-[6-(1,1-difluoroethyl)-5-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is Cc1c(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)nc(N2CC[C@@H]2C)nc1C(C)(F)F.
What is the InChIKey of 2-[(1S,5R)-3-[6-(1,1-difluoroethyl)-5-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The InChIKey is SAZZPQRJVMUMRX-SMHCIBLRSA-N. The full InChI is InChI=1S/C18H24F2N4O2/c1-9-4-5-24(9)17-21-15(18(3,19)20)10(2)16(22-17)23-7-12-11(6-14(25)26)13(12)8-23/h9,11-13H,4-8H2,1-3H3,(H,25,26)/t9-,11?,12-,13+/m0/s1.
What are the key properties of 2-[(1S,5R)-3-[6-(1,1-difluoroethyl)-5-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
2-[(1S,5R)-3-[6-(1,1-difluoroethyl)-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 366.41 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-[6-(1,1-difluoroethyl)-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 129309787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).