2-[(1S,5R)-3-[7,7-difluoro-4-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

C18H22F2N4O2 — CID 167146149

IUPAC2-[(1S,5R)-3-[7,7-difluoro-4-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)nc2c1CCC2(F)F
InChIInChI=1S/C18H22F2N4O2/c1-9-3-5-24(9)16-10-2-4-18(19,20)15(10)21-17(22-16)23-7-12-11(6-14(25)26)13(12)8-23/h9,11-13H,2-8H2,1H3,(H,25,26)/t9-,11?,12-,13+/m0/s1
InChIKeyTYWSQVIJBXIUBH-SMHCIBLRSA-N
MW364.40 g/mol
LogP2.27
Rot. Bonds4

About 2-[(1S,5R)-3-[7,7-difluoro-4-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

2-[(1S,5R)-3-[7,7-difluoro-4-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 167146149) has the molecular formula C18H22F2N4O2 and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-[(1S,5R)-3-[7,7-difluoro-4-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R)-3-[7,7-difluoro-4-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
PubChem CID167146149
Molecular FormulaC18H22F2N4O2
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Name2-[(1S,5R)-3-[7,7-difluoro-4-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)nc2c1CCC2(F)F
InChIInChI=1S/C18H22F2N4O2/c1-9-3-5-24(9)16-10-2-4-18(19,20)15(10)21-17(22-16)23-7-12-11(6-14(25)26)13(12)8-23/h9,11-13H,2-8H2,1H3,(H,25,26)/t9-,11?,12-,13+/m0/s1
InChIKeyTYWSQVIJBXIUBH-SMHCIBLRSA-N
XLogP2.27
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,5R)-3-[7,7-difluoro-4-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-[7,7-difluoro-4-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The IUPAC name of 2-[(1S,5R)-3-[7,7-difluoro-4-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 167146149) is 2-[(1S,5R)-3-[7,7-difluoro-4-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5R)-3-[7,7-difluoro-4-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The canonical SMILES for 2-[(1S,5R)-3-[7,7-difluoro-4-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is C[C@H]1CCN1c1nc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)nc2c1CCC2(F)F.
What is the InChIKey of 2-[(1S,5R)-3-[7,7-difluoro-4-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The InChIKey is TYWSQVIJBXIUBH-SMHCIBLRSA-N. The full InChI is InChI=1S/C18H22F2N4O2/c1-9-3-5-24(9)16-10-2-4-18(19,20)15(10)21-17(22-16)23-7-12-11(6-14(25)26)13(12)8-23/h9,11-13H,2-8H2,1H3,(H,25,26)/t9-,11?,12-,13+/m0/s1.
What are the key properties of 2-[(1S,5R)-3-[7,7-difluoro-4-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
2-[(1S,5R)-3-[7,7-difluoro-4-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid has a molecular weight of 364.40 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-[7,7-difluoro-4-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 167146149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).