[(1S,2R,3S)-2-fluoro-3-[3-[[2-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

C20H23F4N7O2 — CID 169143365

IUPAC[(1S,2R,3S)-2-fluoro-3-[3-[[2-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@H]1CC[C@@H](c2cc(Nc3nccn4nc(CC(F)(F)F)cc34)n[nH]2)[C@H]1F
InChIInChI=1S/C20H23F4N7O2/c1-10(2)26-19(32)33-15-4-3-12(17(15)21)13-8-16(29-28-13)27-18-14-7-11(9-20(22,23)24)30-31(14)6-5-25-18/h5-8,10,12,15,17H,3-4,9H2,1-2H3,(H,26,32)(H2,25,27,28,29)/t12-,15-,17+/m0/s1
InChIKeyDLSZQHOPHBDEPY-YLQAJVPDSA-N
MW469.44 g/mol
LogP4.02
Rot. Bonds6

About [(1S,2R,3S)-2-fluoro-3-[3-[[2-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

[(1S,2R,3S)-2-fluoro-3-[3-[[2-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 169143365) has the molecular formula C20H23F4N7O2 and a molecular weight of 469.44 g/mol. Its IUPAC name is [(1S,2R,3S)-2-fluoro-3-[3-[[2-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1S,2R,3S)-2-fluoro-3-[3-[[2-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
PubChem CID169143365
Molecular FormulaC20H23F4N7O2
Molecular Weight469.44 g/mol
Exact Mass469.18
IUPAC Name[(1S,2R,3S)-2-fluoro-3-[3-[[2-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@H]1CC[C@@H](c2cc(Nc3nccn4nc(CC(F)(F)F)cc34)n[nH]2)[C@H]1F
InChIInChI=1S/C20H23F4N7O2/c1-10(2)26-19(32)33-15-4-3-12(17(15)21)13-8-16(29-28-13)27-18-14-7-11(9-20(22,23)24)30-31(14)6-5-25-18/h5-8,10,12,15,17H,3-4,9H2,1-2H3,(H,26,32)(H2,25,27,28,29)/t12-,15-,17+/m0/s1
InChIKeyDLSZQHOPHBDEPY-YLQAJVPDSA-N
XLogP4.02
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(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
[(1S,2R,3S)-3-[3-[(2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate
CID 169141394
[(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
[(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
[(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
[(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
[(1S,2R,4R)-2-fluoro-4-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 169143416
[3-[3-[[2-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 167293924
[(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
[(1S,3R)-3-[3-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 164880074
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S)-2-fluoro-3-[3-[[2-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The IUPAC name of [(1S,2R,3S)-2-fluoro-3-[3-[[2-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 169143365) is [(1S,2R,3S)-2-fluoro-3-[3-[[2-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(1S,2R,3S)-2-fluoro-3-[3-[[2-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The canonical SMILES for [(1S,2R,3S)-2-fluoro-3-[3-[[2-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is CC(C)NC(=O)O[C@H]1CC[C@@H](c2cc(Nc3nccn4nc(CC(F)(F)F)cc34)n[nH]2)[C@H]1F.
What is the InChIKey of [(1S,2R,3S)-2-fluoro-3-[3-[[2-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The InChIKey is DLSZQHOPHBDEPY-YLQAJVPDSA-N. The full InChI is InChI=1S/C20H23F4N7O2/c1-10(2)26-19(32)33-15-4-3-12(17(15)21)13-8-16(29-28-13)27-18-14-7-11(9-20(22,23)24)30-31(14)6-5-25-18/h5-8,10,12,15,17H,3-4,9H2,1-2H3,(H,26,32)(H2,25,27,28,29)/t12-,15-,17+/m0/s1.
What are the key properties of [(1S,2R,3S)-2-fluoro-3-[3-[[2-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
[(1S,2R,3S)-2-fluoro-3-[3-[[2-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 469.44 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S)-2-fluoro-3-[3-[[2-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 169143365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).