[(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

C21H22ClF4N7O3 — CID 169141142

IUPAC[(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
SMILESCC1(NC(=O)O[C@@H]2CC[C@H](c3cc(Nc4nc(Cl)cn5nc(COC(F)(F)F)cc45)n[nH]3)[C@H]2F)CC1
InChIInChI=1S/C21H22ClF4N7O3/c1-20(4-5-20)29-19(34)36-14-3-2-11(17(14)23)12-7-16(31-30-12)28-18-13-6-10(9-35-21(24,25)26)32-33(13)8-15(22)27-18/h6-8,11,14,17H,2-5,9H2,1H3,(H,29,34)(H2,27,28,30,31)/t11-,14-,17-/m1/s1
InChIKeyUPJHECJSWWKBLM-JDSLSITLSA-N
MW531.90 g/mol
LogP4.75
Rot. Bonds7

About [(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

[(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 (PubChem CID 169141142) has the molecular formula C21H22ClF4N7O3 and a molecular weight of 531.90 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID169141142
Molecular FormulaC21H22ClF4N7O3
Molecular Weight531.90 g/mol
Exact Mass531.14
IUPAC Name[(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
SMILESCC1(NC(=O)O[C@@H]2CC[C@H](c3cc(Nc4nc(Cl)cn5nc(COC(F)(F)F)cc45)n[nH]3)[C@H]2F)CC1
InChIInChI=1S/C21H22ClF4N7O3/c1-20(4-5-20)29-19(34)36-14-3-2-11(17(14)23)12-7-16(31-30-12)28-18-13-6-10(9-35-21(24,25)26)32-33(13)8-15(22)27-18/h6-8,11,14,17H,2-5,9H2,1H3,(H,29,34)(H2,27,28,30,31)/t11-,14-,17-/m1/s1
InChIKeyUPJHECJSWWKBLM-JDSLSITLSA-N
XLogP4.75
TPSA118.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.90
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Related Compounds

[(1S,2R,3S)-3-[3-[[6-chloro-2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate
CID 170112471
[(1R,2S,3R)-2-fluoro-3-[3-[[2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 169143300
[(1S,2R,3S)-2-fluoro-3-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 169142348
[(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
[(1S,2R,3S)-2-fluoro-3-[3-[[2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 169141173
[(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
[(1S,2R,3S)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 169142485
[(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
[(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
[(1R,2S,3R)-3-[3-[(2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 169142643
[(1S,2S,3S)-3-[3-[[6-(difluoromethyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate
CID 169143086
[(1S,2S,3S)-3-[3-[(3-chloropyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 170116717

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(NC(=O)O[C@@H]2CC[C@H](c3cc(Nc4nc(Cl)cn5nc(COC(F)(F)F)cc45)n[nH]3)[C@H]2F)CC1.
What is the InChIKey of [(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?
The InChIKey is UPJHECJSWWKBLM-JDSLSITLSA-N. The full InChI is InChI=1S/C21H22ClF4N7O3/c1-20(4-5-20)29-19(34)36-14-3-2-11(17(14)23)12-7-16(31-30-12)28-18-13-6-10(9-35-21(24,25)26)32-33(13)8-15(22)27-18/h6-8,11,14,17H,2-5,9H2,1H3,(H,29,34)(H2,27,28,30,31)/t11-,14-,17-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 531.90 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 169141142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).