[(3S,4R,5S)-4-fluoro-5-[3-[[2-(2,2,2-trifluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate

C20H21F4N7O4 — CID 169143593

IUPAC[(3S,4R,5S)-4-fluoro-5-[3-[[2-(2,2,2-trifluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
SMILESCC1(NC(=O)O[C@H]2CO[C@@H](c3cc(Nc4nccc5nc(OCC(F)(F)F)cn45)n[nH]3)[C@H]2F)CC1
InChIInChI=1S/C20H21F4N7O4/c1-19(3-4-19)28-18(32)35-11-8-33-16(15(11)21)10-6-12(30-29-10)26-17-25-5-2-13-27-14(7-31(13)17)34-9-20(22,23)24/h2,5-7,11,15-16H,3-4,8-9H2,1H3,(H,28,32)(H2,25,26,29,30)/t11-,15-,16-/m0/s1
InChIKeyUMJXVPVZPHFZIF-UVBJJODRSA-N
MW499.43 g/mol
LogP3.19
Rot. Bonds7

About [(3S,4R,5S)-4-fluoro-5-[3-[[2-(2,2,2-trifluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate

[(3S,4R,5S)-4-fluoro-5-[3-[[2-(2,2,2-trifluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate (PubChem CID 169143593) has the molecular formula C20H21F4N7O4 and a molecular weight of 499.43 g/mol. Its IUPAC name is [(3S,4R,5S)-4-fluoro-5-[3-[[2-(2,2,2-trifluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

Compound Name[(3S,4R,5S)-4-fluoro-5-[3-[[2-(2,2,2-trifluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
PubChem CID169143593
Molecular FormulaC20H21F4N7O4
Molecular Weight499.43 g/mol
Exact Mass499.16
IUPAC Name[(3S,4R,5S)-4-fluoro-5-[3-[[2-(2,2,2-trifluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
SMILESCC1(NC(=O)O[C@H]2CO[C@@H](c3cc(Nc4nccc5nc(OCC(F)(F)F)cn45)n[nH]3)[C@H]2F)CC1
InChIInChI=1S/C20H21F4N7O4/c1-19(3-4-19)28-18(32)35-11-8-33-16(15(11)21)10-6-12(30-29-10)26-17-25-5-2-13-27-14(7-31(13)17)34-9-20(22,23)24/h2,5-7,11,15-16H,3-4,8-9H2,1H3,(H,28,32)(H2,25,26,29,30)/t11-,15-,16-/m0/s1
InChIKeyUMJXVPVZPHFZIF-UVBJJODRSA-N
XLogP3.19
TPSA127.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.43
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[(3S,4R,5S)-4-fluoro-5-[3-[[2-(2,2,2-trifluoroethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 169142322
[(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-[[7-methoxy-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 169143243
[(3R,4R,5R)-5-[3-[(2-cyclopropylimidazo[1,2-c]pyrimidin-5-yl)amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-propan-2-ylcarbamate
CID 169142489
[(3R,4S,5R)-5-[3-[[2-[(3,3-difluoroazetidin-1-yl)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 169142922
[4-fluoro-5-[3-[[8-fluoro-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 169140766
[(3R,4S,5R)-4-fluoro-5-[3-[[2-[[3-(trifluoromethyl)azetidin-1-yl]methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 169140960
[(3S,4R,5S)-5-[3-[[7-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 169141428
[(3S,4S,5S)-5-[3-[[7-cyclopropyl-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 169140779
[(3S,4R,5S)-5-[3-[[7-cyclopropyl-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 170121403
[(3R,4S,5R)-4-fluoro-5-[3-[[2-[(3-fluoroazetidin-1-yl)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
CID 169142170
[(3R,4S,5R)-4-fluoro-5-[3-[[2-[(3-fluoroazetidin-1-yl)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 169142899

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S)-4-fluoro-5-[3-[[2-(2,2,2-trifluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate?
The IUPAC name of [(3S,4R,5S)-4-fluoro-5-[3-[[2-(2,2,2-trifluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate (CID 169143593) is [(3S,4R,5S)-4-fluoro-5-[3-[[2-(2,2,2-trifluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate.
What is the SMILES notation for [(3S,4R,5S)-4-fluoro-5-[3-[[2-(2,2,2-trifluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate?
The canonical SMILES for [(3S,4R,5S)-4-fluoro-5-[3-[[2-(2,2,2-trifluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate is CC1(NC(=O)O[C@H]2CO[C@@H](c3cc(Nc4nccc5nc(OCC(F)(F)F)cn45)n[nH]3)[C@H]2F)CC1.
What is the InChIKey of [(3S,4R,5S)-4-fluoro-5-[3-[[2-(2,2,2-trifluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate?
The InChIKey is UMJXVPVZPHFZIF-UVBJJODRSA-N. The full InChI is InChI=1S/C20H21F4N7O4/c1-19(3-4-19)28-18(32)35-11-8-33-16(15(11)21)10-6-12(30-29-10)26-17-25-5-2-13-27-14(7-31(13)17)34-9-20(22,23)24/h2,5-7,11,15-16H,3-4,8-9H2,1H3,(H,28,32)(H2,25,26,29,30)/t11-,15-,16-/m0/s1.
What are the key properties of [(3S,4R,5S)-4-fluoro-5-[3-[[2-(2,2,2-trifluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate?
[(3S,4R,5S)-4-fluoro-5-[3-[[2-(2,2,2-trifluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 499.43 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S)-4-fluoro-5-[3-[[2-(2,2,2-trifluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 169143593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).