[(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

C21H21F4N7O3 — CID 169142322

IUPAC[(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
SMILESO=C(NC12CC(C1)C2)O[C@H]1CO[C@@H](c2cc(Nc3nccc4nc(CC(F)(F)F)cn34)n[nH]2)[C@H]1F
InChIInChI=1S/C21H21F4N7O3/c22-16-13(35-19(33)29-20-4-10(5-20)6-20)9-34-17(16)12-3-14(31-30-12)28-18-26-2-1-15-27-11(8-32(15)18)7-21(23,24)25/h1-3,8,10,13,16-17H,4-7,9H2,(H,29,33)(H2,26,28,30,31)/t10?,13-,16-,17-,20?/m0/s1
InChIKeyGCENLKOCIZZMMY-WXDRVEHMSA-N
MW495.44 g/mol
LogP3.36
Rot. Bonds6

About [(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

[(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 (PubChem CID 169142322) has the molecular formula C21H21F4N7O3 and a molecular weight of 495.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID169142322
Molecular FormulaC21H21F4N7O3
Molecular Weight495.44 g/mol
Exact Mass495.16
IUPAC Name[(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
SMILESO=C(NC12CC(C1)C2)O[C@H]1CO[C@@H](c2cc(Nc3nccc4nc(CC(F)(F)F)cn34)n[nH]2)[C@H]1F
InChIInChI=1S/C21H21F4N7O3/c22-16-13(35-19(33)29-20-4-10(5-20)6-20)9-34-17(16)12-3-14(31-30-12)28-18-26-2-1-15-27-11(8-32(15)18)7-21(23,24)25/h1-3,8,10,13,16-17H,4-7,9H2,(H,29,33)(H2,26,28,30,31)/t10?,13-,16-,17-,20?/m0/s1
InChIKeyGCENLKOCIZZMMY-WXDRVEHMSA-N
XLogP3.36
TPSA118.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.44
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(NC12CC(C1)C2)O[C@H]1CO[C@@H](c2cc(Nc3nccc4nc(CC(F)(F)F)cn34)n[nH]2)[C@H]1F.
What is the InChIKey of [(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?
The InChIKey is GCENLKOCIZZMMY-WXDRVEHMSA-N. The full InChI is InChI=1S/C21H21F4N7O3/c22-16-13(35-19(33)29-20-4-10(5-20)6-20)9-34-17(16)12-3-14(31-30-12)28-18-26-2-1-15-27-11(8-32(15)18)7-21(23,24)25/h1-3,8,10,13,16-17H,4-7,9H2,(H,29,33)(H2,26,28,30,31)/t10?,13-,16-,17-,20?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 495.44 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 169142322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).