[(1S,2R,3S)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate

C22H22F4N8O3 — CID 169142485

About [(1S,2R,3S)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate

[(1S,2R,3S)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 169142485) has the molecular formula C22H22F4N8O3 and a molecular weight of 522.46 g/mol. Its IUPAC name is [(1S,2R,3S)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

• Compound Name: [(1S,2R,3S)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
• PubChem CID: 169142485
• Molecular Formula: C22H22F4N8O3
• Molecular Weight: 522.46 g/mol
• Exact Mass: 522.18
• IUPAC Name: [(1S,2R,3S)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
• SMILES: CC1(NC(=O)O[C@H]2CC[C@@H](c3cc(Nc4ncc(C#N)c5nc(COC(F)(F)F)cn45)n[nH]3)[C@H]2F)CC1
• InChI: InChI=1S/C22H22F4N8O3/c1-21(4-5-21)31-20(35)37-15-3-2-13(17(15)23)14-6-16(33-32-14)30-19-28-8-11(7-27)18-29-12(9-34(18)19)10-36-22(24,25)26/h6,8-9,13,15,17H,2-5,10H2,1H3,(H,31,35)(H2,28,30,32,33)/t13-,15-,17+/m0/s1
• InChIKey: DBPJQTKZDQNOBG-JLJPHGGASA-N
• XLogP: 3.97
• TPSA: 142.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.46
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?

The IUPAC name of [(1S,2R,3S)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate (CID 169142485) is [(1S,2R,3S)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate.

What is the SMILES notation for [(1S,2R,3S)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?

The canonical SMILES for [(1S,2R,3S)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate is CC1(NC(=O)O[C@H]2CC[C@@H](c3cc(Nc4ncc(C#N)c5nc(COC(F)(F)F)cn45)n[nH]3)[C@H]2F)CC1.

What is the InChIKey of [(1S,2R,3S)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?

The InChIKey is DBPJQTKZDQNOBG-JLJPHGGASA-N. The full InChI is InChI=1S/C22H22F4N8O3/c1-21(4-5-21)31-20(35)37-15-3-2-13(17(15)23)14-6-16(33-32-14)30-19-28-8-11(7-27)18-29-12(9-34(18)19)10-36-22(24,25)26/h6,8-9,13,15,17H,2-5,10H2,1H3,(H,31,35)(H2,28,30,32,33)/t13-,15-,17+/m0/s1.

What are the key properties of [(1S,2R,3S)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?

[(1S,2R,3S)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 522.46 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 169142485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).