Tert-butyl N-[(1S,3S)-3-[[5-[3-(difluoromethoxy)-2-oxo-1-pyridinyl]-2-pyridinyl]amino]cyclopentyl]carbamate

C₂₁H₂₆F₂N₄O₄ — CID 171767457

About Tert-butyl N-[(1S,3S)-3-[[5-[3-(difluoromethoxy)-2-oxo-1-pyridinyl]-2-pyridinyl]amino]cyclopentyl]carbamate

Tert-butyl N-[(1S,3S)-3-[[5-[3-(difluoromethoxy)-2-oxo-1-pyridinyl]-2-pyridinyl]amino]cyclopentyl]carbamate (PubChem CID 171767457) has the molecular formula C₂₁H₂₆F₂N₄O₄ and a molecular weight of 436.46 g/mol. Its IUPAC name is tert-butyl N-[(1S,3S)-3-[[5-[3-(difluoromethoxy)-2-oxo-1-pyridinyl]-2-pyridinyl]amino]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[(1S,3S)-3-[[5-[3-(difluoromethoxy)-2-oxo-1-pyridinyl]-2-pyridinyl]amino]cyclopentyl]carbamate
• PubChem CID: 171767457
• Molecular Formula: C₂₁H₂₆F₂N₄O₄
• Molecular Weight: 436.46 g/mol
• Exact Mass: 436.19
• IUPAC Name: tert-butyl N-[(1S,3S)-3-[[5-[3-(difluoromethoxy)-2-oxo-1-pyridinyl]-2-pyridinyl]amino]cyclopentyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CC[C@H](Nc2ccc(-n3cccc(OC(F)F)c3=O)cn2)C1
• InChI: InChI=1S/C21H26F2N4O4/c1-21(2,3)31-20(29)26-14-7-6-13(11-14)25-17-9-8-15(12-24-17)27-10-4-5-16(18(27)28)30-19(22)23/h4-5,8-10,12-14,19H,6-7,11H2,1-3H3,(H,24,25)(H,26,29)/t13-,14-/m0/s1
• InChIKey: YVOIPMJWJJUXOE-KBPBESRZSA-N
• XLogP: 3.69
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.46
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(1S,3S)-3-[[5-[3-(difluoromethoxy)-2-oxo-1-pyridinyl]-2-pyridinyl]amino]cyclopentyl]carbamate?

The IUPAC name of Tert-butyl N-[(1S,3S)-3-[[5-[3-(difluoromethoxy)-2-oxo-1-pyridinyl]-2-pyridinyl]amino]cyclopentyl]carbamate (CID 171767457) is tert-butyl N-[(1S,3S)-3-[[5-[3-(difluoromethoxy)-2-oxo-1-pyridinyl]-2-pyridinyl]amino]cyclopentyl]carbamate.

What is the SMILES notation for Tert-butyl N-[(1S,3S)-3-[[5-[3-(difluoromethoxy)-2-oxo-1-pyridinyl]-2-pyridinyl]amino]cyclopentyl]carbamate?

The canonical SMILES for Tert-butyl N-[(1S,3S)-3-[[5-[3-(difluoromethoxy)-2-oxo-1-pyridinyl]-2-pyridinyl]amino]cyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC[C@H](Nc2ccc(-n3cccc(OC(F)F)c3=O)cn2)C1.

What is the InChIKey of Tert-butyl N-[(1S,3S)-3-[[5-[3-(difluoromethoxy)-2-oxo-1-pyridinyl]-2-pyridinyl]amino]cyclopentyl]carbamate?

The InChIKey is YVOIPMJWJJUXOE-KBPBESRZSA-N. The full InChI is InChI=1S/C21H26F2N4O4/c1-21(2,3)31-20(29)26-14-7-6-13(11-14)25-17-9-8-15(12-24-17)27-10-4-5-16(18(27)28)30-19(22)23/h4-5,8-10,12-14,19H,6-7,11H2,1-3H3,(H,24,25)(H,26,29)/t13-,14-/m0/s1.

What are the key properties of Tert-butyl N-[(1S,3S)-3-[[5-[3-(difluoromethoxy)-2-oxo-1-pyridinyl]-2-pyridinyl]amino]cyclopentyl]carbamate?

Tert-butyl N-[(1S,3S)-3-[[5-[3-(difluoromethoxy)-2-oxo-1-pyridinyl]-2-pyridinyl]amino]cyclopentyl]carbamate has a molecular weight of 436.46 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[(1S,3S)-3-[[5-[3-(difluoromethoxy)-2-oxo-1-pyridinyl]-2-pyridinyl]amino]cyclopentyl]carbamate is sourced from PubChem (CID 171767457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171767457 — identifiers, structure, computed properties (public domain)

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