[(3S,4S,5S)-5-[3-[[2-chloro-6-(3-cyanophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

C26H22ClFN8O3 — CID 170112021

IUPAC[(3S,4S,5S)-5-[3-[[2-chloro-6-(3-cyanophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
SMILESN#Cc1cccc(-c2cn3nc(Cl)cc3c(Nc3cc([C@@H]4OC[C@H](OC(=O)NC56CC(C5)C6)[C@H]4F)[nH]n3)n2)c1
InChIInChI=1S/C26H22ClFN8O3/c27-20-6-18-24(30-17(11-36(18)35-20)15-3-1-2-13(4-15)10-29)31-21-5-16(33-34-21)23-22(28)19(12-38-23)39-25(37)32-26-7-14(8-26)9-26/h1-6,11,14,19,22-23H,7-9,12H2,(H,32,37)(H2,30,31,33,34)/t14?,19-,22+,23-,26?/m0/s1
InChIKeyJYBOLVROWNYQIN-QGKYIBLESA-N
MW548.97 g/mol
LogP4.44
Rot. Bonds6

About [(3S,4S,5S)-5-[3-[[2-chloro-6-(3-cyanophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

[(3S,4S,5S)-5-[3-[[2-chloro-6-(3-cyanophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (PubChem CID 170112021) has the molecular formula C26H22ClFN8O3 and a molecular weight of 548.97 g/mol. Its IUPAC name is [(3S,4S,5S)-5-[3-[[2-chloro-6-(3-cyanophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.

Molecular Properties

Compound Name[(3S,4S,5S)-5-[3-[[2-chloro-6-(3-cyanophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
PubChem CID170112021
Molecular FormulaC26H22ClFN8O3
Molecular Weight548.97 g/mol
Exact Mass548.15
IUPAC Name[(3S,4S,5S)-5-[3-[[2-chloro-6-(3-cyanophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
SMILESN#Cc1cccc(-c2cn3nc(Cl)cc3c(Nc3cc([C@@H]4OC[C@H](OC(=O)NC56CC(C5)C6)[C@H]4F)[nH]n3)n2)c1
InChIInChI=1S/C26H22ClFN8O3/c27-20-6-18-24(30-17(11-36(18)35-20)15-3-1-2-13(4-15)10-29)31-21-5-16(33-34-21)23-22(28)19(12-38-23)39-25(37)32-26-7-14(8-26)9-26/h1-6,11,14,19,22-23H,7-9,12H2,(H,32,37)(H2,30,31,33,34)/t14?,19-,22+,23-,26?/m0/s1
InChIKeyJYBOLVROWNYQIN-QGKYIBLESA-N
XLogP4.44
TPSA142.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.97
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(3S,4S,5S)-5-[3-[[2-chloro-6-(3-cyanophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S)-5-[3-[[2-chloro-6-(3-cyanophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The IUPAC name of [(3S,4S,5S)-5-[3-[[2-chloro-6-(3-cyanophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (CID 170112021) is [(3S,4S,5S)-5-[3-[[2-chloro-6-(3-cyanophenyl)pyrazolo[1,5-a]pyrazin-4-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,4S,5S)-5-[3-[[2-chloro-6-(3-cyanophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The canonical SMILES for [(3S,4S,5S)-5-[3-[[2-chloro-6-(3-cyanophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is N#Cc1cccc(-c2cn3nc(Cl)cc3c(Nc3cc([C@@H]4OC[C@H](OC(=O)NC56CC(C5)C6)[C@H]4F)[nH]n3)n2)c1.
What is the InChIKey of [(3S,4S,5S)-5-[3-[[2-chloro-6-(3-cyanophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The InChIKey is JYBOLVROWNYQIN-QGKYIBLESA-N. The full InChI is InChI=1S/C26H22ClFN8O3/c27-20-6-18-24(30-17(11-36(18)35-20)15-3-1-2-13(4-15)10-29)31-21-5-16(33-34-21)23-22(28)19(12-38-23)39-25(37)32-26-7-14(8-26)9-26/h1-6,11,14,19,22-23H,7-9,12H2,(H,32,37)(H2,30,31,33,34)/t14?,19-,22+,23-,26?/m0/s1.
What are the key properties of [(3S,4S,5S)-5-[3-[[2-chloro-6-(3-cyanophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
[(3S,4S,5S)-5-[3-[[2-chloro-6-(3-cyanophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate has a molecular weight of 548.97 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S)-5-[3-[[2-chloro-6-(3-cyanophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is sourced from PubChem (CID 170112021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).