2-[2-[(2S,3R)-3-acetamido-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid

C20H25F2N5O3 — CID 176733132

IUPAC2-[2-[(2S,3R)-3-acetamido-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid
SMILESCC(=O)N[C@@H]1CN(c2nc(N3CC4(CC(C(=O)O)C4)C3)c3c(n2)C(F)(F)CC3)[C@H]1C
InChIInChI=1S/C20H25F2N5O3/c1-10-14(23-11(2)28)7-27(10)18-24-15-13(3-4-20(15,21)22)16(25-18)26-8-19(9-26)5-12(6-19)17(29)30/h10,12,14H,3-9H2,1-2H3,(H,23,28)(H,29,30)/t10-,14+/m0/s1
InChIKeyRIKKZIVTLQDMEQ-IINYFYTJSA-N
MW421.45 g/mol
LogP1.53
Rot. Bonds4

About 2-[2-[(2S,3R)-3-acetamido-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid

2-[2-[(2S,3R)-3-acetamido-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid (PubChem CID 176733132) has the molecular formula C20H25F2N5O3 and a molecular weight of 421.45 g/mol. Its IUPAC name is 2-[2-[(2S,3R)-3-acetamido-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2S,3R)-3-acetamido-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid
PubChem CID176733132
Molecular FormulaC20H25F2N5O3
Molecular Weight421.45 g/mol
Exact Mass421.19
IUPAC Name2-[2-[(2S,3R)-3-acetamido-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid
SMILESCC(=O)N[C@@H]1CN(c2nc(N3CC4(CC(C(=O)O)C4)C3)c3c(n2)C(F)(F)CC3)[C@H]1C
InChIInChI=1S/C20H25F2N5O3/c1-10-14(23-11(2)28)7-27(10)18-24-15-13(3-4-20(15,21)22)16(25-18)26-8-19(9-26)5-12(6-19)17(29)30/h10,12,14H,3-9H2,1-2H3,(H,23,28)(H,29,30)/t10-,14+/m0/s1
InChIKeyRIKKZIVTLQDMEQ-IINYFYTJSA-N
XLogP1.53
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(2S,3R)-3-acetamido-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,3R)-3-acetamido-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[2-[(2S,3R)-3-acetamido-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid (CID 176733132) is 2-[2-[(2S,3R)-3-acetamido-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[2-[(2S,3R)-3-acetamido-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[2-[(2S,3R)-3-acetamido-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid is CC(=O)N[C@@H]1CN(c2nc(N3CC4(CC(C(=O)O)C4)C3)c3c(n2)C(F)(F)CC3)[C@H]1C.
What is the InChIKey of 2-[2-[(2S,3R)-3-acetamido-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid?
The InChIKey is RIKKZIVTLQDMEQ-IINYFYTJSA-N. The full InChI is InChI=1S/C20H25F2N5O3/c1-10-14(23-11(2)28)7-27(10)18-24-15-13(3-4-20(15,21)22)16(25-18)26-8-19(9-26)5-12(6-19)17(29)30/h10,12,14H,3-9H2,1-2H3,(H,23,28)(H,29,30)/t10-,14+/m0/s1.
What are the key properties of 2-[2-[(2S,3R)-3-acetamido-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid?
2-[2-[(2S,3R)-3-acetamido-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid has a molecular weight of 421.45 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,3R)-3-acetamido-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 176733132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).