[(1R,2R,3R)-3-[2-[3-[2-chloro-4-[[5-[(2R,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]-1H-pyrazol-3-yl]amino]pyrazolo[1,5-a]pyrazin-6-yl]-5-cyanophenyl]-3-[[2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-2-ium-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

C47H47ClF2N15O6+ — CID 169141507

About [(1R,2R,3R)-3-[2-[3-[2-chloro-4-[[5-[(2R,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]-1H-pyrazol-3-yl]amino]pyrazolo[1,5-a]pyrazin-6-yl]-5-cyanophenyl]-3-[[2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-2-ium-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

[(1R,2R,3R)-3-[2-[3-[2-chloro-4-[[5-[(2R,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]-1H-pyrazol-3-yl]amino]pyrazolo[1,5-a]pyrazin-6-yl]-5-cyanophenyl]-3-[[2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-2-ium-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (PubChem CID 169141507) has the molecular formula C47H47ClF2N15O6+ and a molecular weight of 991.44 g/mol. Its IUPAC name is [(1R,2R,3R)-3-[2-[3-[2-chloro-4-[[5-[(2R,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]-1H-pyrazol-3-yl]amino]pyrazolo[1,5-a]pyrazin-6-yl]-5-cyanophenyl]-3-[[2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-2-ium-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.

Molecular Properties

• Compound Name: [(1R,2R,3R)-3-[2-[3-[2-chloro-4-[[5-[(2R,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]-1H-pyrazol-3-yl]amino]pyrazolo[1,5-a]pyrazin-6-yl]-5-cyanophenyl]-3-[[2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-2-ium-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
• PubChem CID: 169141507
• Molecular Formula: C47H47ClF2N15O6+
• Molecular Weight: 991.44 g/mol
• Exact Mass: 990.35
• IUPAC Name: [(1R,2R,3R)-3-[2-[3-[2-chloro-4-[[5-[(2R,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]-1H-pyrazol-3-yl]amino]pyrazolo[1,5-a]pyrazin-6-yl]-5-cyanophenyl]-3-[[2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-2-ium-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
• SMILES: COCc1cn2c(Nc3cc([C@H]4CC[C@@H](OC(=O)NC56CC(C5)C6)[C@@H]4F)[nH][n+]3-c3cc(C#N)cc(-c4cn5nc(Cl)cc5c(Nc5cc([C@H]6OC[C@@H](OC(=O)NC7(C)CC7)[C@H]6F)[nH]n5)n4)c3)nccc2n1
• InChI: InChI=1S/C47H46ClF2N15O6/c1-46(6-7-46)57-44(66)71-34-22-69-41(40(34)50)30-12-36(60-59-30)55-42-32-14-35(48)62-64(32)20-31(54-42)25-9-23(18-51)10-27(11-25)65-38(56-43-52-8-5-37-53-26(21-68-2)19-63(37)43)13-29(61-65)28-3-4-33(39(28)49)70-45(67)58-47-15-24(16-47)17-47/h5,8-14,19-20,24,28,33-34,39-41H,3-4,6-7,15-17,21-22H2,1-2H3,(H5,52,53,54,55,56,57,58,59,60,61,62,66,67)/p+1/t24?,28-,33-,34-,39-,40-,41-,47?/m1/s1
• InChIKey: DXSGDHOWTVDJCN-DXHHBXIESA-O
• XLogP: 6.85
• TPSA: 251.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	991.44
LogP ≤ 5	6.85
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-[2-[3-[2-chloro-4-[[5-[(2R,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]-1H-pyrazol-3-yl]amino]pyrazolo[1,5-a]pyrazin-6-yl]-5-cyanophenyl]-3-[[2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-2-ium-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?

The IUPAC name of [(1R,2R,3R)-3-[2-[3-[2-chloro-4-[[5-[(2R,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]-1H-pyrazol-3-yl]amino]pyrazolo[1,5-a]pyrazin-6-yl]-5-cyanophenyl]-3-[[2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-2-ium-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (CID 169141507) is [(1R,2R,3R)-3-[2-[3-[2-chloro-4-[[5-[(2R,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]-1H-pyrazol-3-yl]amino]pyrazolo[1,5-a]pyrazin-6-yl]-5-cyanophenyl]-3-[[2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-2-ium-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.

What is the SMILES notation for [(1R,2R,3R)-3-[2-[3-[2-chloro-4-[[5-[(2R,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]-1H-pyrazol-3-yl]amino]pyrazolo[1,5-a]pyrazin-6-yl]-5-cyanophenyl]-3-[[2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-2-ium-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?

The canonical SMILES for [(1R,2R,3R)-3-[2-[3-[2-chloro-4-[[5-[(2R,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]-1H-pyrazol-3-yl]amino]pyrazolo[1,5-a]pyrazin-6-yl]-5-cyanophenyl]-3-[[2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-2-ium-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is COCc1cn2c(Nc3cc([C@H]4CC[C@@H](OC(=O)NC56CC(C5)C6)[C@@H]4F)[nH][n+]3-c3cc(C#N)cc(-c4cn5nc(Cl)cc5c(Nc5cc([C@H]6OC[C@@H](OC(=O)NC7(C)CC7)[C@H]6F)[nH]n5)n4)c3)nccc2n1.

What is the InChIKey of [(1R,2R,3R)-3-[2-[3-[2-chloro-4-[[5-[(2R,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]-1H-pyrazol-3-yl]amino]pyrazolo[1,5-a]pyrazin-6-yl]-5-cyanophenyl]-3-[[2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-2-ium-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?

The InChIKey is DXSGDHOWTVDJCN-DXHHBXIESA-O. The full InChI is InChI=1S/C47H46ClF2N15O6/c1-46(6-7-46)57-44(66)71-34-22-69-41(40(34)50)30-12-36(60-59-30)55-42-32-14-35(48)62-64(32)20-31(54-42)25-9-23(18-51)10-27(11-25)65-38(56-43-52-8-5-37-53-26(21-68-2)19-63(37)43)13-29(61-65)28-3-4-33(39(28)49)70-45(67)58-47-15-24(16-47)17-47/h5,8-14,19-20,24,28,33-34,39-41H,3-4,6-7,15-17,21-22H2,1-2H3,(H5,52,53,54,55,56,57,58,59,60,61,62,66,67)/p+1/t24?,28-,33-,34-,39-,40-,41-,47?/m1/s1.

What are the key properties of [(1R,2R,3R)-3-[2-[3-[2-chloro-4-[[5-[(2R,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]-1H-pyrazol-3-yl]amino]pyrazolo[1,5-a]pyrazin-6-yl]-5-cyanophenyl]-3-[[2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-2-ium-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?

[(1R,2R,3R)-3-[2-[3-[2-chloro-4-[[5-[(2R,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]-1H-pyrazol-3-yl]amino]pyrazolo[1,5-a]pyrazin-6-yl]-5-cyanophenyl]-3-[[2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-2-ium-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate has a molecular weight of 991.44 g/mol, XLogP of 6.85, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R)-3-[2-[3-[2-chloro-4-[[5-[(2R,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]oxolan-2-yl]-1H-pyrazol-3-yl]amino]pyrazolo[1,5-a]pyrazin-6-yl]-5-cyanophenyl]-3-[[2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-2-ium-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is sourced from PubChem (CID 169141507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).