VRVCEGFLSBDOTQ-JQXSQYPDSA-N

C₂₀H₂₇F₃N₆O₃ — CID 154616858

About VRVCEGFLSBDOTQ-JQXSQYPDSA-N

VRVCEGFLSBDOTQ-JQXSQYPDSA-N (PubChem CID 154616858) has the molecular formula C₂₀H₂₇F₃N₆O₃ and a molecular weight of 456.47 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate.

Molecular Properties

• Compound Name: VRVCEGFLSBDOTQ-JQXSQYPDSA-N
• PubChem CID: 154616858
• Molecular Formula: C₂₀H₂₇F₃N₆O₃
• Molecular Weight: 456.47 g/mol
• Exact Mass: 456.21
• IUPAC Name: [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate
• SMILES: CC(CC(F)(F)F)N(C)C(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cnn(C)c3)n[nH]2)C1
• InChI: InChI=1S/C20H27F3N6O3/c1-12(9-20(21,22)23)29(3)19(31)32-15-5-4-14(7-15)16-8-17(27-26-16)25-18(30)6-13-10-24-28(2)11-13/h8,10-12,14-15H,4-7,9H2,1-3H3,(H2,25,26,27,30)/t12?,14-,15+/m0/s1
• InChIKey: VRVCEGFLSBDOTQ-JQXSQYPDSA-N
• XLogP: 3.37
• TPSA: 105.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.47
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of VRVCEGFLSBDOTQ-JQXSQYPDSA-N?

The IUPAC name of VRVCEGFLSBDOTQ-JQXSQYPDSA-N (CID 154616858) is [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate.

What is the SMILES notation for VRVCEGFLSBDOTQ-JQXSQYPDSA-N?

The canonical SMILES for VRVCEGFLSBDOTQ-JQXSQYPDSA-N is CC(CC(F)(F)F)N(C)C(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cnn(C)c3)n[nH]2)C1.

What is the InChIKey of VRVCEGFLSBDOTQ-JQXSQYPDSA-N?

The InChIKey is VRVCEGFLSBDOTQ-JQXSQYPDSA-N. The full InChI is InChI=1S/C20H27F3N6O3/c1-12(9-20(21,22)23)29(3)19(31)32-15-5-4-14(7-15)16-8-17(27-26-16)25-18(30)6-13-10-24-28(2)11-13/h8,10-12,14-15H,4-7,9H2,1-3H3,(H2,25,26,27,30)/t12?,14-,15+/m0/s1.

What are the key properties of VRVCEGFLSBDOTQ-JQXSQYPDSA-N?

VRVCEGFLSBDOTQ-JQXSQYPDSA-N has a molecular weight of 456.47 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for VRVCEGFLSBDOTQ-JQXSQYPDSA-N is sourced from PubChem (CID 154616858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154616858 — identifiers, structure, computed properties (public domain)

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