[(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

C23H26F2N8O3 — CID 169142899

IUPAC[(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
SMILESO=C(NC12CC(C1)C2)O[C@@H]1CO[C@H](c2cc(Nc3nccc4nc(CN5CC(F)C5)cn34)n[nH]2)[C@@H]1F
InChIInChI=1S/C23H26F2N8O3/c24-13-7-32(8-13)9-14-10-33-18(27-14)1-2-26-21(33)28-17-3-15(30-31-17)20-19(25)16(11-35-20)36-22(34)29-23-4-12(5-23)6-23/h1-3,10,12-13,16,19-20H,4-9,11H2,(H,29,34)(H2,26,28,30,31)/t12?,16-,19-,20-,23?/m1/s1
InChIKeyQKRJJFZMFXFPFS-RKHJDVLVSA-N
MW500.51 g/mol
LogP2.41
Rot. Bonds7

About [(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

[(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 (PubChem CID 169142899) has the molecular formula C23H26F2N8O3 and a molecular weight of 500.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID169142899
Molecular FormulaC23H26F2N8O3
Molecular Weight500.51 g/mol
Exact Mass500.21
IUPAC Name[(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
SMILESO=C(NC12CC(C1)C2)O[C@@H]1CO[C@H](c2cc(Nc3nccc4nc(CN5CC(F)C5)cn34)n[nH]2)[C@@H]1F
InChIInChI=1S/C23H26F2N8O3/c24-13-7-32(8-13)9-14-10-33-18(27-14)1-2-26-21(33)28-17-3-15(30-31-17)20-19(25)16(11-35-20)36-22(34)29-23-4-12(5-23)6-23/h1-3,10,12-13,16,19-20H,4-9,11H2,(H,29,34)(H2,26,28,30,31)/t12?,16-,19-,20-,23?/m1/s1
InChIKeyQKRJJFZMFXFPFS-RKHJDVLVSA-N
XLogP2.41
TPSA121.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(NC12CC(C1)C2)O[C@@H]1CO[C@H](c2cc(Nc3nccc4nc(CN5CC(F)C5)cn34)n[nH]2)[C@@H]1F.
What is the InChIKey of [(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?
The InChIKey is QKRJJFZMFXFPFS-RKHJDVLVSA-N. The full InChI is InChI=1S/C23H26F2N8O3/c24-13-7-32(8-13)9-14-10-33-18(27-14)1-2-26-21(33)28-17-3-15(30-31-17)20-19(25)16(11-35-20)36-22(34)29-23-4-12(5-23)6-23/h1-3,10,12-13,16,19-20H,4-9,11H2,(H,29,34)(H2,26,28,30,31)/t12?,16-,19-,20-,23?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 500.51 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 169142899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).