[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate

C₁₈H₂₅FN₆O₃ — CID 154616506

About [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate

[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate (PubChem CID 154616506) has the molecular formula C₁₈H₂₅FN₆O₃ and a molecular weight of 392.44 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate
• PubChem CID: 154616506
• Molecular Formula: C₁₈H₂₅FN₆O₃
• Molecular Weight: 392.44 g/mol
• Exact Mass: 392.20
• IUPAC Name: [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate
• SMILES: C[C@@H](CF)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cnn(C)c3)n[nH]2)C1
• InChI: InChI=1S/C18H25FN6O3/c1-11(8-19)21-18(27)28-14-4-3-13(6-14)15-7-16(24-23-15)22-17(26)5-12-9-20-25(2)10-12/h7,9-11,13-14H,3-6,8H2,1-2H3,(H,21,27)(H2,22,23,24,26)/t11-,13-,14+/m0/s1
• InChIKey: LOLMVYPDLJUWRN-FPMFFAJLSA-N
• XLogP: 2.04
• TPSA: 113.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.44
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate?

The IUPAC name of [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate (CID 154616506) is [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate.

What is the SMILES notation for [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate?

The canonical SMILES for [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate is C[C@@H](CF)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cnn(C)c3)n[nH]2)C1.

What is the InChIKey of [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate?

The InChIKey is LOLMVYPDLJUWRN-FPMFFAJLSA-N. The full InChI is InChI=1S/C18H25FN6O3/c1-11(8-19)21-18(27)28-14-4-3-13(6-14)15-7-16(24-23-15)22-17(26)5-12-9-20-25(2)10-12/h7,9-11,13-14H,3-6,8H2,1-2H3,(H,21,27)(H2,22,23,24,26)/t11-,13-,14+/m0/s1.

What are the key properties of [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate?

[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate has a molecular weight of 392.44 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate is sourced from PubChem (CID 154616506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154616506 — identifiers, structure, computed properties (public domain)

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