[(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

C24H26F4N8O3 — CID 169140960

IUPAC[(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
SMILESO=C(NC12CC(C1)C2)O[C@@H]1CO[C@H](c2cc(Nc3nccc4nc(CN5CC(C(F)(F)F)C5)cn34)n[nH]2)[C@@H]1F
InChIInChI=1S/C24H26F4N8O3/c25-19-16(39-22(37)32-23-4-12(5-23)6-23)11-38-20(19)15-3-17(34-33-15)31-21-29-2-1-18-30-14(10-36(18)21)9-35-7-13(8-35)24(26,27)28/h1-3,10,12-13,16,19-20H,4-9,11H2,(H,32,37)(H2,29,31,33,34)/t12?,16-,19-,20-,23?/m1/s1
InChIKeyJEYDRDHWTYBAJP-RKHJDVLVSA-N
MW550.52 g/mol
LogP3.25
Rot. Bonds7

About [(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

[(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 (PubChem CID 169140960) has the molecular formula C24H26F4N8O3 and a molecular weight of 550.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID169140960
Molecular FormulaC24H26F4N8O3
Molecular Weight550.52 g/mol
Exact Mass550.21
IUPAC Name[(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
SMILESO=C(NC12CC(C1)C2)O[C@@H]1CO[C@H](c2cc(Nc3nccc4nc(CN5CC(C(F)(F)F)C5)cn34)n[nH]2)[C@@H]1F
InChIInChI=1S/C24H26F4N8O3/c25-19-16(39-22(37)32-23-4-12(5-23)6-23)11-38-20(19)15-3-17(34-33-15)31-21-29-2-1-18-30-14(10-36(18)21)9-35-7-13(8-35)24(26,27)28/h1-3,10,12-13,16,19-20H,4-9,11H2,(H,32,37)(H2,29,31,33,34)/t12?,16-,19-,20-,23?/m1/s1
InChIKeyJEYDRDHWTYBAJP-RKHJDVLVSA-N
XLogP3.25
TPSA121.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.52
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(NC12CC(C1)C2)O[C@@H]1CO[C@H](c2cc(Nc3nccc4nc(CN5CC(C(F)(F)F)C5)cn34)n[nH]2)[C@@H]1F.
What is the InChIKey of [(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?
The InChIKey is JEYDRDHWTYBAJP-RKHJDVLVSA-N. The full InChI is InChI=1S/C24H26F4N8O3/c25-19-16(39-22(37)32-23-4-12(5-23)6-23)11-38-20(19)15-3-17(34-33-15)31-21-29-2-1-18-30-14(10-36(18)21)9-35-7-13(8-35)24(26,27)28/h1-3,10,12-13,16,19-20H,4-9,11H2,(H,32,37)(H2,29,31,33,34)/t12?,16-,19-,20-,23?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 550.52 g/mol, XLogP of 3.25, 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-(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 is sourced from PubChem (CID 169140960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).