[(3R,4R,5R)-4-fluoro-5-[3-[[6-methyl-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[2.2.0]hexanyl)carbamate

C23H25F4N7O4 — CID 169143627

IUPAC[(3R,4R,5R)-4-fluoro-5-[3-[[6-methyl-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[2.2.0]hexanyl)carbamate
SMILESCc1cn2nc(COC(F)(F)F)cc2c(Nc2cc([C@H]3OC[C@@H](OC(=O)NC45CCC4CC5)[C@@H]3F)[nH]n2)n1
InChIInChI=1S/C23H25F4N7O4/c1-11-8-34-15(6-13(33-34)9-37-23(25,26)27)20(28-11)29-17-7-14(31-32-17)19-18(24)16(10-36-19)38-21(35)30-22-4-2-12(22)3-5-22/h6-8,12,16,18-19H,2-5,9-10H2,1H3,(H,30,35)(H2,28,29,31,32)/t12?,16-,18+,19-,22?/m1/s1
InChIKeyISNNDWQPDCJZQC-XYCQEEFISA-N
MW539.49 g/mol
LogP3.99
Rot. Bonds7

About [(3R,4R,5R)-4-fluoro-5-[3-[[6-methyl-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[2.2.0]hexanyl)carbamate

[(3R,4R,5R)-4-fluoro-5-[3-[[6-methyl-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[2.2.0]hexanyl)carbamate (PubChem CID 169143627) has the molecular formula C23H25F4N7O4 and a molecular weight of 539.49 g/mol. Its IUPAC name is [(3R,4R,5R)-4-fluoro-5-[3-[[6-methyl-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[2.2.0]hexanyl)carbamate.

Molecular Properties

Compound Name[(3R,4R,5R)-4-fluoro-5-[3-[[6-methyl-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[2.2.0]hexanyl)carbamate
PubChem CID169143627
Molecular FormulaC23H25F4N7O4
Molecular Weight539.49 g/mol
Exact Mass539.19
IUPAC Name[(3R,4R,5R)-4-fluoro-5-[3-[[6-methyl-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[2.2.0]hexanyl)carbamate
SMILESCc1cn2nc(COC(F)(F)F)cc2c(Nc2cc([C@H]3OC[C@@H](OC(=O)NC45CCC4CC5)[C@@H]3F)[nH]n2)n1
InChIInChI=1S/C23H25F4N7O4/c1-11-8-34-15(6-13(33-34)9-37-23(25,26)27)20(28-11)29-17-7-14(31-32-17)19-18(24)16(10-36-19)38-21(35)30-22-4-2-12(22)3-5-22/h6-8,12,16,18-19H,2-5,9-10H2,1H3,(H,30,35)(H2,28,29,31,32)/t12?,16-,18+,19-,22?/m1/s1
InChIKeyISNNDWQPDCJZQC-XYCQEEFISA-N
XLogP3.99
TPSA127.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.49
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(3R,4R,5R)-4-fluoro-5-[3-[[6-methyl-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[2.2.0]hexanyl)carbamate with MolForge

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Related Compounds

[(3S,4R,5S)-4-fluoro-5-[3-[[2-(trifluoromethoxymethyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 169143523
[(3S,4R,5S)-4-fluoro-5-[3-[[2-(methoxymethyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 169142321
[(3R,4S,5R)-5-[3-[[6-cyano-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 169142753
[(3R,4S,5R)-5-[3-[[6-chloro-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-propan-2-ylcarbamate
CID 169141530
[(3S,4R,5S)-5-[3-[[6-cyclopropyl-2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 169141529
[(3S,4S,5S)-4-fluoro-5-[3-[[2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
CID 169143430
[(1R,2R,3R)-3-[3-[[6-chloro-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 169141142
[(3R,4S,5R)-4-fluoro-5-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 169142642
[(3R,4R,5R)-4-fluoro-5-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 169143683
[(3R,4R,5R)-4-fluoro-5-[3-[[2-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 169141820
[(3R,4S,5R)-4-fluoro-5-[3-[[7-methoxy-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 169141640
[(3R,4R,5R)-4-fluoro-5-[3-[[8-methyl-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 169142490

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-4-fluoro-5-[3-[[6-methyl-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[2.2.0]hexanyl)carbamate?
The IUPAC name of [(3R,4R,5R)-4-fluoro-5-[3-[[6-methyl-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[2.2.0]hexanyl)carbamate (CID 169143627) is [(3R,4R,5R)-4-fluoro-5-[3-[[6-methyl-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[2.2.0]hexanyl)carbamate.
What is the SMILES notation for [(3R,4R,5R)-4-fluoro-5-[3-[[6-methyl-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[2.2.0]hexanyl)carbamate?
The canonical SMILES for [(3R,4R,5R)-4-fluoro-5-[3-[[6-methyl-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[2.2.0]hexanyl)carbamate is Cc1cn2nc(COC(F)(F)F)cc2c(Nc2cc([C@H]3OC[C@@H](OC(=O)NC45CCC4CC5)[C@@H]3F)[nH]n2)n1.
What is the InChIKey of [(3R,4R,5R)-4-fluoro-5-[3-[[6-methyl-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[2.2.0]hexanyl)carbamate?
The InChIKey is ISNNDWQPDCJZQC-XYCQEEFISA-N. The full InChI is InChI=1S/C23H25F4N7O4/c1-11-8-34-15(6-13(33-34)9-37-23(25,26)27)20(28-11)29-17-7-14(31-32-17)19-18(24)16(10-36-19)38-21(35)30-22-4-2-12(22)3-5-22/h6-8,12,16,18-19H,2-5,9-10H2,1H3,(H,30,35)(H2,28,29,31,32)/t12?,16-,18+,19-,22?/m1/s1.
What are the key properties of [(3R,4R,5R)-4-fluoro-5-[3-[[6-methyl-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[2.2.0]hexanyl)carbamate?
[(3R,4R,5R)-4-fluoro-5-[3-[[6-methyl-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[2.2.0]hexanyl)carbamate has a molecular weight of 539.49 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-4-fluoro-5-[3-[[6-methyl-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[2.2.0]hexanyl)carbamate is sourced from PubChem (CID 169143627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).