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

C20H24F2N6O2 — CID 175316124

About 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

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 (PubChem CID 175316124) has the molecular formula C20H24F2N6O2 and a molecular weight of 418.45 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 175316124
• Molecular Formula: C20H24F2N6O2
• Molecular Weight: 418.45 g/mol
• Exact Mass: 418.19
• IUPAC Name: 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
• SMILES: C[C@H]1CCN1c1nc(-c2cnn(C3CCN(C(=O)O)CC3)c2)c2c(n1)C(F)(F)CC2
• InChI: InChI=1S/C20H24F2N6O2/c1-12-3-9-27(12)18-24-16(15-2-6-20(21,22)17(15)25-18)13-10-23-28(11-13)14-4-7-26(8-5-14)19(29)30/h10-12,14H,2-9H2,1H3,(H,29,30)/t12-/m0/s1
• InChIKey: JAAABVFRMOIIHI-LBPRGKRZSA-N
• XLogP: 3.29
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.45
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@H]1CCN1c1nc(-c2cnn(C3CCN(C(=O)O)CC3)c2)c2c(n1)C(F)(F)CC2.

What is the InChIKey of 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?

The InChIKey is JAAABVFRMOIIHI-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H24F2N6O2/c1-12-3-9-27(12)18-24-16(15-2-6-20(21,22)17(15)25-18)13-10-23-28(11-13)14-4-7-26(8-5-14)19(29)30/h10-12,14H,2-9H2,1H3,(H,29,30)/t12-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 418.45 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 175316124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).