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

C19H23F2N3O2 — CID 176733129

IUPAC6-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[3.3]heptane-2-carboxylic acid
SMILESC[C@H]1CCN1c1nc(C2CC3(CC(C(=O)O)C3)C2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C19H23F2N3O2/c1-10-3-5-24(10)17-22-14(13-2-4-19(20,21)15(13)23-17)11-6-18(7-11)8-12(9-18)16(25)26/h10-12H,2-9H2,1H3,(H,25,26)/t10-,11?,12?,18?/m0/s1
InChIKeyUUXNBRRCHRXZPW-CBNZHMCXSA-N
MW363.41 g/mol
LogP3.47
Rot. Bonds3

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

6-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 176733129) has the molecular formula C19H23F2N3O2 and a molecular weight of 363.41 g/mol. Its IUPAC name is 6-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[3.3]heptane-2-carboxylic acid
PubChem CID176733129
Molecular FormulaC19H23F2N3O2
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name6-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[3.3]heptane-2-carboxylic acid
SMILESC[C@H]1CCN1c1nc(C2CC3(CC(C(=O)O)C3)C2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C19H23F2N3O2/c1-10-3-5-24(10)17-22-14(13-2-4-19(20,21)15(13)23-17)11-6-18(7-11)8-12(9-18)16(25)26/h10-12H,2-9H2,1H3,(H,25,26)/t10-,11?,12?,18?/m0/s1
InChIKeyUUXNBRRCHRXZPW-CBNZHMCXSA-N
XLogP3.47
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-chloro-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine
CID 165396021
4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]benzamide
CID 165396617
1-[(1S,5R)-3-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one
CID 164958210
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
2-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 168954055
4-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylic acid
CID 175316124
1-[(1R,5S)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one
CID 164958212
2-[3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 154663255
7,7-difluoro-4-(1H-imidazol-5-yl)-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidine
CID 175295297
2-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 175789277
methyl 2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]acetate
CID 164544789
2-[(1S,5R)-3-[8,8-difluoro-3-[(2R)-2-methylazetidin-1-yl]-2,4-diazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 155038834

Frequently Asked Questions

What is the IUPAC name of 6-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[3.3]heptane-2-carboxylic acid (CID 176733129) is 6-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[3.3]heptane-2-carboxylic acid is C[C@H]1CCN1c1nc(C2CC3(CC(C(=O)O)C3)C2)c2c(n1)C(F)(F)CC2.
What is the InChIKey of 6-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is UUXNBRRCHRXZPW-CBNZHMCXSA-N. The full InChI is InChI=1S/C19H23F2N3O2/c1-10-3-5-24(10)17-22-14(13-2-4-19(20,21)15(13)23-17)11-6-18(7-11)8-12(9-18)16(25)26/h10-12H,2-9H2,1H3,(H,25,26)/t10-,11?,12?,18?/m0/s1.
What are the key properties of 6-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[3.3]heptane-2-carboxylic acid?
6-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 363.41 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 176733129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).