[(1S,2S,3S)-3-[3-[[6-[3-[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-3-[[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-1-yl]-5-methoxyphenyl]-2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

C48H47F5N14O7 — CID 170121400

IUPAC[(1S,2S,3S)-3-[3-[[6-[3-[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-3-[[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-1-yl]-5-methoxyphenyl]-2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
SMILESCOc1cc(-c2cn3nc(CO)cc3c(Nc3cc([C@@H]4CC[C@H](OC(=O)NC56CC(C5)C6)[C@H]4F)[nH]n3)n2)cc(-n2nc(Nc3nc(C(F)(F)F)cc4nccn34)cc2[C@@H]2OC[C@H](OC(=O)NC34CC(C3)C4)[C@H]2F)c1
InChIInChI=1S/C48H47F5N14O7/c1-71-27-7-24(30-19-66-32(8-25(20-68)63-66)42(55-30)57-36-10-29(61-62-36)28-2-3-33(39(28)49)73-44(69)59-46-13-22(14-46)15-46)6-26(9-27)67-31(41-40(50)34(21-72-41)74-45(70)60-47-16-23(17-47)18-47)11-37(64-67)58-43-56-35(48(51,52)53)12-38-54-4-5-65(38)43/h4-12,19,22-23,28,33-34,39-41,68H,2-3,13-18,20-21H2,1H3,(H,59,69)(H,60,70)(H,56,58,64)(H2,55,57,61,62)/t22?,23?,28-,33-,34-,39-,40+,41-,46?,47?/m0/s1
InChIKeySNOJFPHKAOMYEZ-UHGAERCPSA-N
MW1026.98 g/mol
LogP7.27
Rot. Bonds14

About [(1S,2S,3S)-3-[3-[[6-[3-[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-3-[[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-1-yl]-5-methoxyphenyl]-2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

[(1S,2S,3S)-3-[3-[[6-[3-[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-3-[[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-1-yl]-5-methoxyphenyl]-2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (PubChem CID 170121400) has the molecular formula C48H47F5N14O7 and a molecular weight of 1026.98 g/mol. Its IUPAC name is [(1S,2S,3S)-3-[3-[[6-[3-[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-3-[[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-1-yl]-5-methoxyphenyl]-2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.

Molecular Properties

Compound Name[(1S,2S,3S)-3-[3-[[6-[3-[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-3-[[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-1-yl]-5-methoxyphenyl]-2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
PubChem CID170121400
Molecular FormulaC48H47F5N14O7
Molecular Weight1026.98 g/mol
Exact Mass1026.37
IUPAC Name[(1S,2S,3S)-3-[3-[[6-[3-[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-3-[[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-1-yl]-5-methoxyphenyl]-2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
SMILESCOc1cc(-c2cn3nc(CO)cc3c(Nc3cc([C@@H]4CC[C@H](OC(=O)NC56CC(C5)C6)[C@H]4F)[nH]n3)n2)cc(-n2nc(Nc3nc(C(F)(F)F)cc4nccn34)cc2[C@@H]2OC[C@H](OC(=O)NC34CC(C3)C4)[C@H]2F)c1
InChIInChI=1S/C48H47F5N14O7/c1-71-27-7-24(30-19-66-32(8-25(20-68)63-66)42(55-30)57-36-10-29(61-62-36)28-2-3-33(39(28)49)73-44(69)59-46-13-22(14-46)15-46)6-26(9-27)67-31(41-40(50)34(21-72-41)74-45(70)60-47-16-23(17-47)18-47)11-37(64-67)58-43-56-35(48(51,52)53)12-38-54-4-5-65(38)43/h4-12,19,22-23,28,33-34,39-41,68H,2-3,13-18,20-21H2,1H3,(H,59,69)(H,60,70)(H,56,58,64)(H2,55,57,61,62)/t22?,23?,28-,33-,34-,39-,40+,41-,46?,47?/m0/s1
InChIKeySNOJFPHKAOMYEZ-UHGAERCPSA-N
XLogP7.27
TPSA246.29 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001026.98
LogP ≤ 57.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze [(1S,2S,3S)-3-[3-[[6-[3-[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-3-[[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-1-yl]-5-methoxyphenyl]-2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S)-3-[3-[[6-[3-[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-3-[[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-1-yl]-5-methoxyphenyl]-2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The IUPAC name of [(1S,2S,3S)-3-[3-[[6-[3-[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-3-[[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-1-yl]-5-methoxyphenyl]-2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (CID 170121400) is [(1S,2S,3S)-3-[3-[[6-[3-[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-3-[[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-1-yl]-5-methoxyphenyl]-2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.
What is the SMILES notation for [(1S,2S,3S)-3-[3-[[6-[3-[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-3-[[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-1-yl]-5-methoxyphenyl]-2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The canonical SMILES for [(1S,2S,3S)-3-[3-[[6-[3-[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-3-[[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-1-yl]-5-methoxyphenyl]-2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is COc1cc(-c2cn3nc(CO)cc3c(Nc3cc([C@@H]4CC[C@H](OC(=O)NC56CC(C5)C6)[C@H]4F)[nH]n3)n2)cc(-n2nc(Nc3nc(C(F)(F)F)cc4nccn34)cc2[C@@H]2OC[C@H](OC(=O)NC34CC(C3)C4)[C@H]2F)c1.
What is the InChIKey of [(1S,2S,3S)-3-[3-[[6-[3-[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-3-[[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-1-yl]-5-methoxyphenyl]-2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The InChIKey is SNOJFPHKAOMYEZ-UHGAERCPSA-N. The full InChI is InChI=1S/C48H47F5N14O7/c1-71-27-7-24(30-19-66-32(8-25(20-68)63-66)42(55-30)57-36-10-29(61-62-36)28-2-3-33(39(28)49)73-44(69)59-46-13-22(14-46)15-46)6-26(9-27)67-31(41-40(50)34(21-72-41)74-45(70)60-47-16-23(17-47)18-47)11-37(64-67)58-43-56-35(48(51,52)53)12-38-54-4-5-65(38)43/h4-12,19,22-23,28,33-34,39-41,68H,2-3,13-18,20-21H2,1H3,(H,59,69)(H,60,70)(H,56,58,64)(H2,55,57,61,62)/t22?,23?,28-,33-,34-,39-,40+,41-,46?,47?/m0/s1.
What are the key properties of [(1S,2S,3S)-3-[3-[[6-[3-[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-3-[[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-1-yl]-5-methoxyphenyl]-2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
[(1S,2S,3S)-3-[3-[[6-[3-[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-3-[[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-1-yl]-5-methoxyphenyl]-2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate has a molecular weight of 1026.98 g/mol, XLogP of 7.27, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S)-3-[3-[[6-[3-[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-3-[[7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-1-yl]-5-methoxyphenyl]-2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is sourced from PubChem (CID 170121400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).