[(1S,2R,3S)-2-fluoro-3-[3-[[2-(trifluoromethoxymethyl)-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

C₂₃H₂₂F₇N₇O₃ — CID 169141164

About [(1S,2R,3S)-2-fluoro-3-[3-[[2-(trifluoromethoxymethyl)-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

[(1S,2R,3S)-2-fluoro-3-[3-[[2-(trifluoromethoxymethyl)-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (PubChem CID 169141164) has the molecular formula C₂₃H₂₂F₇N₇O₃ and a molecular weight of 577.46 g/mol. Its IUPAC name is [(1S,2R,3S)-2-fluoro-3-[3-[[2-(trifluoromethoxymethyl)-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.

Molecular Properties

• Compound Name: [(1S,2R,3S)-2-fluoro-3-[3-[[2-(trifluoromethoxymethyl)-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
• PubChem CID: 169141164
• Molecular Formula: C₂₃H₂₂F₇N₇O₃
• Molecular Weight: 577.46 g/mol
• Exact Mass: 577.17
• IUPAC Name: [(1S,2R,3S)-2-fluoro-3-[3-[[2-(trifluoromethoxymethyl)-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
• SMILES: O=C(NC12CC(C1)C2)O[C@H]1CC[C@@H](c2cc(Nc3nc(C(F)(F)F)cc4nc(COC(F)(F)F)cn34)n[nH]2)[C@H]1F
• InChI: InChI=1S/C23H22F7N7O3/c24-18-12(1-2-14(18)40-20(38)34-21-5-10(6-21)7-21)13-3-16(36-35-13)33-19-32-15(22(25,26)27)4-17-31-11(8-37(17)19)9-39-23(28,29)30/h3-4,8,10,12,14,18H,1-2,5-7,9H2,(H,34,38)(H2,32,33,35,36)/t10?,12-,14-,18+,21?/m0/s1
• InChIKey: VBCUHRZMKJHLPT-KWUBDKEFSA-N
• XLogP: 5.11
• TPSA: 118.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.46
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S)-2-fluoro-3-[3-[[2-(trifluoromethoxymethyl)-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?

The IUPAC name of [(1S,2R,3S)-2-fluoro-3-[3-[[2-(trifluoromethoxymethyl)-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (CID 169141164) is [(1S,2R,3S)-2-fluoro-3-[3-[[2-(trifluoromethoxymethyl)-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.

What is the SMILES notation for [(1S,2R,3S)-2-fluoro-3-[3-[[2-(trifluoromethoxymethyl)-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?

The canonical SMILES for [(1S,2R,3S)-2-fluoro-3-[3-[[2-(trifluoromethoxymethyl)-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is O=C(NC12CC(C1)C2)O[C@H]1CC[C@@H](c2cc(Nc3nc(C(F)(F)F)cc4nc(COC(F)(F)F)cn34)n[nH]2)[C@H]1F.

What is the InChIKey of [(1S,2R,3S)-2-fluoro-3-[3-[[2-(trifluoromethoxymethyl)-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?

The InChIKey is VBCUHRZMKJHLPT-KWUBDKEFSA-N. The full InChI is InChI=1S/C23H22F7N7O3/c24-18-12(1-2-14(18)40-20(38)34-21-5-10(6-21)7-21)13-3-16(36-35-13)33-19-32-15(22(25,26)27)4-17-31-11(8-37(17)19)9-39-23(28,29)30/h3-4,8,10,12,14,18H,1-2,5-7,9H2,(H,34,38)(H2,32,33,35,36)/t10?,12-,14-,18+,21?/m0/s1.

What are the key properties of [(1S,2R,3S)-2-fluoro-3-[3-[[2-(trifluoromethoxymethyl)-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?

[(1S,2R,3S)-2-fluoro-3-[3-[[2-(trifluoromethoxymethyl)-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate has a molecular weight of 577.46 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S)-2-fluoro-3-[3-[[2-(trifluoromethoxymethyl)-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is sourced from PubChem (CID 169141164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169141164 — identifiers, structure, computed properties (public domain)

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