[(1S,2R,4R)-4-[3-[[2-[(3,3-difluoroazetidin-1-yl)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate

C22H27F3N8O2 — CID 169143345

IUPAC[(1S,2R,4R)-4-[3-[[2-[(3,3-difluoroazetidin-1-yl)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@H]1C[C@@H](c2cc(Nc3nccc4nc(CN5CC(F)(F)C5)cn34)n[nH]2)C[C@H]1F
InChIInChI=1S/C22H27F3N8O2/c1-12(2)27-21(34)35-17-6-13(5-15(17)23)16-7-18(31-30-16)29-20-26-4-3-19-28-14(9-33(19)20)8-32-10-22(24,25)11-32/h3-4,7,9,12-13,15,17H,5-6,8,10-11H2,1-2H3,(H,27,34)(H2,26,29,30,31)/t13-,15+,17-/m0/s1
InChIKeyAPHAWLHDRDSWFH-LXZKKBNFSA-N
MW492.51 g/mol
LogP3.37
Rot. Bonds7

About [(1S,2R,4R)-4-[3-[[2-[(3,3-difluoroazetidin-1-yl)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate

[(1S,2R,4R)-4-[3-[[2-[(3,3-difluoroazetidin-1-yl)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate (PubChem CID 169143345) has the molecular formula C22H27F3N8O2 and a molecular weight of 492.51 g/mol. Its IUPAC name is [(1S,2R,4R)-4-[3-[[2-[(3,3-difluoroazetidin-1-yl)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1S,2R,4R)-4-[3-[[2-[(3,3-difluoroazetidin-1-yl)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate
PubChem CID169143345
Molecular FormulaC22H27F3N8O2
Molecular Weight492.51 g/mol
Exact Mass492.22
IUPAC Name[(1S,2R,4R)-4-[3-[[2-[(3,3-difluoroazetidin-1-yl)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@H]1C[C@@H](c2cc(Nc3nccc4nc(CN5CC(F)(F)C5)cn34)n[nH]2)C[C@H]1F
InChIInChI=1S/C22H27F3N8O2/c1-12(2)27-21(34)35-17-6-13(5-15(17)23)16-7-18(31-30-16)29-20-26-4-3-19-28-14(9-33(19)20)8-32-10-22(24,25)11-32/h3-4,7,9,12-13,15,17H,5-6,8,10-11H2,1-2H3,(H,27,34)(H2,26,29,30,31)/t13-,15+,17-/m0/s1
InChIKeyAPHAWLHDRDSWFH-LXZKKBNFSA-N
XLogP3.37
TPSA112.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1S,2R,4R)-4-[3-[[2-[(3,3-difluoroazetidin-1-yl)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-4-[3-[[2-[(3,3-difluoroazetidin-1-yl)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate?
The IUPAC name of [(1S,2R,4R)-4-[3-[[2-[(3,3-difluoroazetidin-1-yl)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate (CID 169143345) is [(1S,2R,4R)-4-[3-[[2-[(3,3-difluoroazetidin-1-yl)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(1S,2R,4R)-4-[3-[[2-[(3,3-difluoroazetidin-1-yl)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate?
The canonical SMILES for [(1S,2R,4R)-4-[3-[[2-[(3,3-difluoroazetidin-1-yl)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate is CC(C)NC(=O)O[C@H]1C[C@@H](c2cc(Nc3nccc4nc(CN5CC(F)(F)C5)cn34)n[nH]2)C[C@H]1F.
What is the InChIKey of [(1S,2R,4R)-4-[3-[[2-[(3,3-difluoroazetidin-1-yl)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate?
The InChIKey is APHAWLHDRDSWFH-LXZKKBNFSA-N. The full InChI is InChI=1S/C22H27F3N8O2/c1-12(2)27-21(34)35-17-6-13(5-15(17)23)16-7-18(31-30-16)29-20-26-4-3-19-28-14(9-33(19)20)8-32-10-22(24,25)11-32/h3-4,7,9,12-13,15,17H,5-6,8,10-11H2,1-2H3,(H,27,34)(H2,26,29,30,31)/t13-,15+,17-/m0/s1.
What are the key properties of [(1S,2R,4R)-4-[3-[[2-[(3,3-difluoroazetidin-1-yl)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate?
[(1S,2R,4R)-4-[3-[[2-[(3,3-difluoroazetidin-1-yl)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 492.51 g/mol, XLogP of 3.37, 7 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-[(3,3-difluoroazetidin-1-yl)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 169143345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).