[(3S,4R,5S)-5-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

C22H20F4N8O4 — CID 169143648

About [(3S,4R,5S)-5-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

[(3S,4R,5S)-5-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (PubChem CID 169143648) has the molecular formula C22H20F4N8O4 and a molecular weight of 536.45 g/mol. Its IUPAC name is [(3S,4R,5S)-5-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.

Molecular Properties

• Compound Name: [(3S,4R,5S)-5-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
• PubChem CID: 169143648
• Molecular Formula: C22H20F4N8O4
• Molecular Weight: 536.45 g/mol
• Exact Mass: 536.15
• IUPAC Name: [(3S,4R,5S)-5-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
• SMILES: N#Cc1cnc(Nc2cc([C@@H]3OC[C@H](OC(=O)NC45CC(C4)C5)[C@@H]3F)[nH]n2)n2cc(COC(F)(F)F)nc12
• InChI: InChI=1S/C22H20F4N8O4/c23-16-14(38-20(35)31-21-2-10(3-21)4-21)9-36-17(16)13-1-15(33-32-13)30-19-28-6-11(5-27)18-29-12(7-34(18)19)8-37-22(24,25)26/h1,6-7,10,14,16-17H,2-4,8-9H2,(H,31,35)(H2,28,30,32,33)/t10?,14-,16-,17-,21?/m0/s1
• InChIKey: CQYBUBATJHCUIV-RUZZZLGVSA-N
• XLogP: 3.16
• TPSA: 151.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.45
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S)-5-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?

The IUPAC name of [(3S,4R,5S)-5-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (CID 169143648) is [(3S,4R,5S)-5-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.

What is the SMILES notation for [(3S,4R,5S)-5-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?

The canonical SMILES for [(3S,4R,5S)-5-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is N#Cc1cnc(Nc2cc([C@@H]3OC[C@H](OC(=O)NC45CC(C4)C5)[C@@H]3F)[nH]n2)n2cc(COC(F)(F)F)nc12.

What is the InChIKey of [(3S,4R,5S)-5-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?

The InChIKey is CQYBUBATJHCUIV-RUZZZLGVSA-N. The full InChI is InChI=1S/C22H20F4N8O4/c23-16-14(38-20(35)31-21-2-10(3-21)4-21)9-36-17(16)13-1-15(33-32-13)30-19-28-6-11(5-27)18-29-12(7-34(18)19)8-37-22(24,25)26/h1,6-7,10,14,16-17H,2-4,8-9H2,(H,31,35)(H2,28,30,32,33)/t10?,14-,16-,17-,21?/m0/s1.

What are the key properties of [(3S,4R,5S)-5-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?

[(3S,4R,5S)-5-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate has a molecular weight of 536.45 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,5S)-5-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is sourced from PubChem (CID 169143648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).