[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate

C22H33N5O4 — CID 162369186

About [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate

[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate (PubChem CID 162369186) has the molecular formula C22H33N5O4 and a molecular weight of 431.54 g/mol. Its IUPAC name is [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate
• PubChem CID: 162369186
• Molecular Formula: C22H33N5O4
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.25
• IUPAC Name: [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate
• SMILES: COc1cc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)N4CCC4(C)C)C3)NN2)ccn1
• InChI: InChI=1S/C22H33N5O4/c1-22(2)7-9-27(22)21(29)31-16-5-4-15(12-16)17-13-18(26-25-17)24-19(28)10-14-6-8-23-20(11-14)30-3/h6,8,11,15-18,25-26H,4-5,7,9-10,12-13H2,1-3H3,(H,24,28)/t15-,16+,17?,18?/m0/s1
• InChIKey: FZUNVHMDNXKJLZ-KNXWPPODSA-N
• XLogP: 1.73
• TPSA: 104.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate?

The IUPAC name of [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate (CID 162369186) is [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate.

What is the SMILES notation for [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate?

The canonical SMILES for [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate is COc1cc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)N4CCC4(C)C)C3)NN2)ccn1.

What is the InChIKey of [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate?

The InChIKey is FZUNVHMDNXKJLZ-KNXWPPODSA-N. The full InChI is InChI=1S/C22H33N5O4/c1-22(2)7-9-27(22)21(29)31-16-5-4-15(12-16)17-13-18(26-25-17)24-19(28)10-14-6-8-23-20(11-14)30-3/h6,8,11,15-18,25-26H,4-5,7,9-10,12-13H2,1-3H3,(H,24,28)/t15-,16+,17?,18?/m0/s1.

What are the key properties of [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate?

[(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate has a molecular weight of 431.54 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[5-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate is sourced from PubChem (CID 162369186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).