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

C22H29N5O5 — CID 155041079

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

[(1R,3S)-3-[3-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-3-methoxy-2-methylazetidine-1-carboxylate (PubChem CID 155041079) has the molecular formula C22H29N5O5 and a molecular weight of 443.50 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-3-methoxy-2-methylazetidine-1-carboxylate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[3-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-3-methoxy-2-methylazetidine-1-carboxylate
• PubChem CID: 155041079
• Molecular Formula: C22H29N5O5
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.22
• IUPAC Name: [(1R,3S)-3-[3-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-3-methoxy-2-methylazetidine-1-carboxylate
• SMILES: COc1cc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4CC(OC)[C@@H]4C)C3)[nH]n2)ccn1
• InChI: InChI=1S/C22H29N5O5/c1-13-18(30-2)12-27(13)22(29)32-16-5-4-15(10-16)17-11-19(26-25-17)24-20(28)8-14-6-7-23-21(9-14)31-3/h6-7,9,11,13,15-16,18H,4-5,8,10,12H2,1-3H3,(H2,24,25,26,28)/t13-,15-,16+,18?/m0/s1
• InChIKey: DWGQVTNGERQBMD-MTKWDUKCSA-N
• XLogP: 2.49
• TPSA: 118.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(1R,3S)-3-[3-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-3-methoxy-2-methylazetidine-1-carboxylate (CID 155041079) is [(1R,3S)-3-[3-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-3-methoxy-2-methylazetidine-1-carboxylate.

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

The canonical SMILES for [(1R,3S)-3-[3-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-3-methoxy-2-methylazetidine-1-carboxylate is COc1cc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4CC(OC)[C@@H]4C)C3)[nH]n2)ccn1.

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

The InChIKey is DWGQVTNGERQBMD-MTKWDUKCSA-N. The full InChI is InChI=1S/C22H29N5O5/c1-13-18(30-2)12-27(13)22(29)32-16-5-4-15(10-16)17-11-19(26-25-17)24-20(28)8-14-6-7-23-21(9-14)31-3/h6-7,9,11,13,15-16,18H,4-5,8,10,12H2,1-3H3,(H2,24,25,26,28)/t13-,15-,16+,18?/m0/s1.

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

[(1R,3S)-3-[3-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-3-methoxy-2-methylazetidine-1-carboxylate has a molecular weight of 443.50 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[3-[[2-(2-methoxy-4-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-3-methoxy-2-methylazetidine-1-carboxylate is sourced from PubChem (CID 155041079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).