2-[2-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid

C19H24F2N4O2 — CID 176733137

IUPAC2-[2-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2CC3(CC(CC(=O)O)C3)C2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C19H24F2N4O2/c1-11-3-5-25(11)17-22-15-13(2-4-19(15,20)21)16(23-17)24-9-18(10-24)7-12(8-18)6-14(26)27/h11-12H,2-10H2,1H3,(H,26,27)/t11-/m0/s1
InChIKeyKEQOFWOCWZNNQJ-NSHDSACASA-N
MW378.42 g/mol
LogP2.80
Rot. Bonds4

About 2-[2-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid

2-[2-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid (PubChem CID 176733137) has the molecular formula C19H24F2N4O2 and a molecular weight of 378.42 g/mol. Its IUPAC name is 2-[2-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid
PubChem CID176733137
Molecular FormulaC19H24F2N4O2
Molecular Weight378.42 g/mol
Exact Mass378.19
IUPAC Name2-[2-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2CC3(CC(CC(=O)O)C3)C2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C19H24F2N4O2/c1-11-3-5-25(11)17-22-15-13(2-4-19(15,20)21)16(23-17)24-9-18(10-24)7-12(8-18)6-14(26)27/h11-12H,2-10H2,1H3,(H,26,27)/t11-/m0/s1
InChIKeyKEQOFWOCWZNNQJ-NSHDSACASA-N
XLogP2.80
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid?
The IUPAC name of 2-[2-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid (CID 176733137) is 2-[2-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid.
What is the SMILES notation for 2-[2-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid?
The canonical SMILES for 2-[2-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid is C[C@H]1CCN1c1nc(N2CC3(CC(CC(=O)O)C3)C2)c2c(n1)C(F)(F)CC2.
What is the InChIKey of 2-[2-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid?
The InChIKey is KEQOFWOCWZNNQJ-NSHDSACASA-N. The full InChI is InChI=1S/C19H24F2N4O2/c1-11-3-5-25(11)17-22-15-13(2-4-19(15,20)21)16(23-17)24-9-18(10-24)7-12(8-18)6-14(26)27/h11-12H,2-10H2,1H3,(H,26,27)/t11-/m0/s1.
What are the key properties of 2-[2-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid?
2-[2-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid has a molecular weight of 378.42 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid is sourced from PubChem (CID 176733137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).