[(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate

C21H31F2N5O3 — CID 162369313

About [(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate

[(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate (PubChem CID 162369313) has the molecular formula C21H31F2N5O3 and a molecular weight of 439.51 g/mol. Its IUPAC name is [(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate
• PubChem CID: 162369313
• Molecular Formula: C21H31F2N5O3
• Molecular Weight: 439.51 g/mol
• Exact Mass: 439.24
• IUPAC Name: [(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate
• SMILES: Cc1ccc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)NC(C)C(C)(F)F)C3)NN2)cn1
• InChI: InChI=1S/C21H31F2N5O3/c1-12-4-5-14(11-24-12)8-19(29)26-18-10-17(27-28-18)15-6-7-16(9-15)31-20(30)25-13(2)21(3,22)23/h4-5,11,13,15-18,27-28H,6-10H2,1-3H3,(H,25,30)(H,26,29)/t13?,15-,16+,17?,18?/m0/s1
• InChIKey: XBVQMYNLDDVTDD-RHRFBPIUSA-N
• XLogP: 2.18
• TPSA: 104.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.51
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate?

The IUPAC name of [(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate (CID 162369313) is [(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate.

What is the SMILES notation for [(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate?

The canonical SMILES for [(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate is Cc1ccc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)NC(C)C(C)(F)F)C3)NN2)cn1.

What is the InChIKey of [(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate?

The InChIKey is XBVQMYNLDDVTDD-RHRFBPIUSA-N. The full InChI is InChI=1S/C21H31F2N5O3/c1-12-4-5-14(11-24-12)8-19(29)26-18-10-17(27-28-18)15-6-7-16(9-15)31-20(30)25-13(2)21(3,22)23/h4-5,11,13,15-18,27-28H,6-10H2,1-3H3,(H,25,30)(H,26,29)/t13?,15-,16+,17?,18?/m0/s1.

What are the key properties of [(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate?

[(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate has a molecular weight of 439.51 g/mol, XLogP of 2.18, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate is sourced from PubChem (CID 162369313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).