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

C21H24F3N7O3 — CID 169140801

IUPAC[(1S,2R,4R)-4-[3-[[2-(2,2-difluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCC1(NC(=O)O[C@H]2C[C@@H](c3cc(Nc4nccc5nc(OCC(F)F)cn45)n[nH]3)C[C@H]2F)CC1
InChIInChI=1S/C21H24F3N7O3/c1-21(3-4-21)28-20(32)34-14-7-11(6-12(14)22)13-8-16(30-29-13)26-19-25-5-2-17-27-18(9-31(17)19)33-10-15(23)24/h2,5,8-9,11-12,14-15H,3-4,6-7,10H2,1H3,(H,28,32)(H2,25,26,29,30)/t11-,12+,14-/m0/s1
InChIKeyLMRPWSZHAHTQCF-SCRDCRAPSA-N
MW479.46 g/mol
LogP3.70
Rot. Bonds8

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

[(1S,2R,4R)-4-[3-[[2-(2,2-difluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 169140801) has the molecular formula C21H24F3N7O3 and a molecular weight of 479.46 g/mol. Its IUPAC name is [(1S,2R,4R)-4-[3-[[2-(2,2-difluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

Compound Name[(1S,2R,4R)-4-[3-[[2-(2,2-difluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
PubChem CID169140801
Molecular FormulaC21H24F3N7O3
Molecular Weight479.46 g/mol
Exact Mass479.19
IUPAC Name[(1S,2R,4R)-4-[3-[[2-(2,2-difluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCC1(NC(=O)O[C@H]2C[C@@H](c3cc(Nc4nccc5nc(OCC(F)F)cn45)n[nH]3)C[C@H]2F)CC1
InChIInChI=1S/C21H24F3N7O3/c1-21(3-4-21)28-20(32)34-14-7-11(6-12(14)22)13-8-16(30-29-13)26-19-25-5-2-17-27-18(9-31(17)19)33-10-15(23)24/h2,5,8-9,11-12,14-15H,3-4,6-7,10H2,1H3,(H,28,32)(H2,25,26,29,30)/t11-,12+,14-/m0/s1
InChIKeyLMRPWSZHAHTQCF-SCRDCRAPSA-N
XLogP3.70
TPSA118.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1S,2R,4R)-4-[3-[[2-(2,2-difluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-4-[3-[[2-(2,2-difluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?
The IUPAC name of [(1S,2R,4R)-4-[3-[[2-(2,2-difluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate (CID 169140801) is [(1S,2R,4R)-4-[3-[[2-(2,2-difluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate.
What is the SMILES notation for [(1S,2R,4R)-4-[3-[[2-(2,2-difluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?
The canonical SMILES for [(1S,2R,4R)-4-[3-[[2-(2,2-difluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate is CC1(NC(=O)O[C@H]2C[C@@H](c3cc(Nc4nccc5nc(OCC(F)F)cn45)n[nH]3)C[C@H]2F)CC1.
What is the InChIKey of [(1S,2R,4R)-4-[3-[[2-(2,2-difluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?
The InChIKey is LMRPWSZHAHTQCF-SCRDCRAPSA-N. The full InChI is InChI=1S/C21H24F3N7O3/c1-21(3-4-21)28-20(32)34-14-7-11(6-12(14)22)13-8-16(30-29-13)26-19-25-5-2-17-27-18(9-31(17)19)33-10-15(23)24/h2,5,8-9,11-12,14-15H,3-4,6-7,10H2,1H3,(H,28,32)(H2,25,26,29,30)/t11-,12+,14-/m0/s1.
What are the key properties of [(1S,2R,4R)-4-[3-[[2-(2,2-difluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?
[(1S,2R,4R)-4-[3-[[2-(2,2-difluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 479.46 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-4-[3-[[2-(2,2-difluoroethoxy)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 169140801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).