[(1R,2R,3R)-3-[3-[[7-[2-[5-[(1R,2R,3R)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-2-fluorocyclopentyl]-3-[[7-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-2-ium-2-yl]cyclopropyl]-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

C48H48F8N15O6+ — CID 169142158

About [(1R,2R,3R)-3-[3-[[7-[2-[5-[(1R,2R,3R)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-2-fluorocyclopentyl]-3-[[7-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-2-ium-2-yl]cyclopropyl]-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

[(1R,2R,3R)-3-[3-[[7-[2-[5-[(1R,2R,3R)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-2-fluorocyclopentyl]-3-[[7-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-2-ium-2-yl]cyclopropyl]-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (PubChem CID 169142158) has the molecular formula C48H48F8N15O6+ and a molecular weight of 1082.99 g/mol. Its IUPAC name is [(1R,2R,3R)-3-[3-[[7-[2-[5-[(1R,2R,3R)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-2-fluorocyclopentyl]-3-[[7-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-2-ium-2-yl]cyclopropyl]-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.

Molecular Properties

• Compound Name: [(1R,2R,3R)-3-[3-[[7-[2-[5-[(1R,2R,3R)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-2-fluorocyclopentyl]-3-[[7-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-2-ium-2-yl]cyclopropyl]-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
• PubChem CID: 169142158
• Molecular Formula: C48H48F8N15O6+
• Molecular Weight: 1082.99 g/mol
• Exact Mass: 1082.38
• IUPAC Name: [(1R,2R,3R)-3-[3-[[7-[2-[5-[(1R,2R,3R)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-2-fluorocyclopentyl]-3-[[7-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-2-ium-2-yl]cyclopropyl]-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
• SMILES: N#Cc1cc2nc(COC(F)(F)F)cn2c(Nc2cc([C@H]3CC[C@@H](OC(=O)NC45CC(C4)C5)[C@@H]3F)[nH][n+]2C2CC2c2cc3nc(COC(F)(F)F)cn3c(Nc3cc([C@H]4CC[C@@H](OC(=O)NC56CC(C5)C6)[C@@H]4F)[nH]n3)n2)n1
• InChI: InChI=1S/C48H47F8N15O6/c49-39-26(1-3-33(39)76-43(72)64-45-10-21(11-45)12-45)30-7-35(67-66-30)62-42-61-29(8-37-59-25(18-70(37)42)20-75-48(54,55)56)28-6-32(28)71-38(63-41-60-23(16-57)5-36-58-24(17-69(36)41)19-74-47(51,52)53)9-31(68-71)27-2-4-34(40(27)50)77-44(73)65-46-13-22(14-46)15-46/h5,7-9,17-18,21-22,26-28,32-34,39-40H,1-4,6,10-15,19-20H2,(H5,58,59,60,61,62,63,64,65,66,67,68,72,73)/p+1/t21?,22?,26-,27-,28?,32?,33-,34-,39-,40-,45?,46?/m1/s1
• InChIKey: KSSGCLGKLYOYLF-BEETWIGUSA-O
• XLogP: 8.00
• TPSA: 251.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1082.99
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R)-3-[3-[[7-[2-[5-[(1R,2R,3R)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-2-fluorocyclopentyl]-3-[[7-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-2-ium-2-yl]cyclopropyl]-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?

The IUPAC name of [(1R,2R,3R)-3-[3-[[7-[2-[5-[(1R,2R,3R)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-2-fluorocyclopentyl]-3-[[7-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-2-ium-2-yl]cyclopropyl]-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (CID 169142158) is [(1R,2R,3R)-3-[3-[[7-[2-[5-[(1R,2R,3R)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-2-fluorocyclopentyl]-3-[[7-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-2-ium-2-yl]cyclopropyl]-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.

What is the SMILES notation for [(1R,2R,3R)-3-[3-[[7-[2-[5-[(1R,2R,3R)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-2-fluorocyclopentyl]-3-[[7-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-2-ium-2-yl]cyclopropyl]-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?

The canonical SMILES for [(1R,2R,3R)-3-[3-[[7-[2-[5-[(1R,2R,3R)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-2-fluorocyclopentyl]-3-[[7-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-2-ium-2-yl]cyclopropyl]-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is N#Cc1cc2nc(COC(F)(F)F)cn2c(Nc2cc([C@H]3CC[C@@H](OC(=O)NC45CC(C4)C5)[C@@H]3F)[nH][n+]2C2CC2c2cc3nc(COC(F)(F)F)cn3c(Nc3cc([C@H]4CC[C@@H](OC(=O)NC56CC(C5)C6)[C@@H]4F)[nH]n3)n2)n1.

What is the InChIKey of [(1R,2R,3R)-3-[3-[[7-[2-[5-[(1R,2R,3R)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-2-fluorocyclopentyl]-3-[[7-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-2-ium-2-yl]cyclopropyl]-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?

The InChIKey is KSSGCLGKLYOYLF-BEETWIGUSA-O. The full InChI is InChI=1S/C48H47F8N15O6/c49-39-26(1-3-33(39)76-43(72)64-45-10-21(11-45)12-45)30-7-35(67-66-30)62-42-61-29(8-37-59-25(18-70(37)42)20-75-48(54,55)56)28-6-32(28)71-38(63-41-60-23(16-57)5-36-58-24(17-69(36)41)19-74-47(51,52)53)9-31(68-71)27-2-4-34(40(27)50)77-44(73)65-46-13-22(14-46)15-46/h5,7-9,17-18,21-22,26-28,32-34,39-40H,1-4,6,10-15,19-20H2,(H5,58,59,60,61,62,63,64,65,66,67,68,72,73)/p+1/t21?,22?,26-,27-,28?,32?,33-,34-,39-,40-,45?,46?/m1/s1.

What are the key properties of [(1R,2R,3R)-3-[3-[[7-[2-[5-[(1R,2R,3R)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-2-fluorocyclopentyl]-3-[[7-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-2-ium-2-yl]cyclopropyl]-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?

[(1R,2R,3R)-3-[3-[[7-[2-[5-[(1R,2R,3R)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-2-fluorocyclopentyl]-3-[[7-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-2-ium-2-yl]cyclopropyl]-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate has a molecular weight of 1082.99 g/mol, XLogP of 8.00, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R)-3-[3-[[7-[2-[5-[(1R,2R,3R)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-2-fluorocyclopentyl]-3-[[7-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-2-ium-2-yl]cyclopropyl]-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is sourced from PubChem (CID 169142158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).