[(1R,2S,3R)-3-[3-[[8-chloro-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[2.2.0]hexanyl)carbamate

C23H24ClF4N7O3 — CID 170111716

About [(1R,2S,3R)-3-[3-[[8-chloro-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[2.2.0]hexanyl)carbamate

[(1R,2S,3R)-3-[3-[[8-chloro-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[2.2.0]hexanyl)carbamate (PubChem CID 170111716) has the molecular formula C23H24ClF4N7O3 and a molecular weight of 557.94 g/mol. Its IUPAC name is [(1R,2S,3R)-3-[3-[[8-chloro-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[2.2.0]hexanyl)carbamate.

Molecular Properties

• Compound Name: [(1R,2S,3R)-3-[3-[[8-chloro-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[2.2.0]hexanyl)carbamate
• PubChem CID: 170111716
• Molecular Formula: C23H24ClF4N7O3
• Molecular Weight: 557.94 g/mol
• Exact Mass: 557.16
• IUPAC Name: [(1R,2S,3R)-3-[3-[[8-chloro-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[2.2.0]hexanyl)carbamate
• SMILES: O=C(NC12CCC1CC2)O[C@@H]1CC[C@H](c2cc(Nc3ncc(Cl)c4nc(COC(F)(F)F)cn34)n[nH]2)[C@@H]1F
• InChI: InChI=1S/C23H24ClF4N7O3/c24-14-8-29-20(35-9-12(30-19(14)35)10-37-23(26,27)28)31-17-7-15(33-34-17)13-1-2-16(18(13)25)38-21(36)32-22-5-3-11(22)4-6-22/h7-9,11,13,16,18H,1-6,10H2,(H,32,36)(H2,29,31,33,34)/t11?,13-,16-,18+,22?/m1/s1
• InChIKey: IJNPKOZUTHUEEG-QHYKZWTQSA-N
• XLogP: 5.14
• TPSA: 118.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.94
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R)-3-[3-[[8-chloro-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[2.2.0]hexanyl)carbamate?

The IUPAC name of [(1R,2S,3R)-3-[3-[[8-chloro-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[2.2.0]hexanyl)carbamate (CID 170111716) is [(1R,2S,3R)-3-[3-[[8-chloro-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[2.2.0]hexanyl)carbamate.

What is the SMILES notation for [(1R,2S,3R)-3-[3-[[8-chloro-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[2.2.0]hexanyl)carbamate?

The canonical SMILES for [(1R,2S,3R)-3-[3-[[8-chloro-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[2.2.0]hexanyl)carbamate is O=C(NC12CCC1CC2)O[C@@H]1CC[C@H](c2cc(Nc3ncc(Cl)c4nc(COC(F)(F)F)cn34)n[nH]2)[C@@H]1F.

What is the InChIKey of [(1R,2S,3R)-3-[3-[[8-chloro-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[2.2.0]hexanyl)carbamate?

The InChIKey is IJNPKOZUTHUEEG-QHYKZWTQSA-N. The full InChI is InChI=1S/C23H24ClF4N7O3/c24-14-8-29-20(35-9-12(30-19(14)35)10-37-23(26,27)28)31-17-7-15(33-34-17)13-1-2-16(18(13)25)38-21(36)32-22-5-3-11(22)4-6-22/h7-9,11,13,16,18H,1-6,10H2,(H,32,36)(H2,29,31,33,34)/t11?,13-,16-,18+,22?/m1/s1.

What are the key properties of [(1R,2S,3R)-3-[3-[[8-chloro-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[2.2.0]hexanyl)carbamate?

[(1R,2S,3R)-3-[3-[[8-chloro-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[2.2.0]hexanyl)carbamate has a molecular weight of 557.94 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3R)-3-[3-[[8-chloro-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[2.2.0]hexanyl)carbamate is sourced from PubChem (CID 170111716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).