[(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate

C25H26ClF2N5O5 — CID 174224825

IUPAC[(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2ncc3c(N4C[C@H]5CCC[C@H]5C4)nc(Cl)nc32)[C@H](O)[C@@]1(O)C(F)F)c1ccccc1
InChIInChI=1S/C25H26ClF2N5O5/c26-24-30-19(32-10-14-7-4-8-15(14)11-32)16-9-29-33(20(16)31-24)21-18(34)25(36,23(27)28)17(38-21)12-37-22(35)13-5-2-1-3-6-13/h1-3,5-6,9,14-15,17-18,21,23,34,36H,4,7-8,10-12H2/t14-,15+,17-,18+,21-,25-/m1/s1
InChIKeyHBJNVFQNHKTKSA-XUZZZVEKSA-N
MW549.96 g/mol
LogP2.83
Rot. Bonds6

About [(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate

[(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate (PubChem CID 174224825) has the molecular formula C25H26ClF2N5O5 and a molecular weight of 549.96 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate
PubChem CID174224825
Molecular FormulaC25H26ClF2N5O5
Molecular Weight549.96 g/mol
Exact Mass549.16
IUPAC Name[(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2ncc3c(N4C[C@H]5CCC[C@H]5C4)nc(Cl)nc32)[C@H](O)[C@@]1(O)C(F)F)c1ccccc1
InChIInChI=1S/C25H26ClF2N5O5/c26-24-30-19(32-10-14-7-4-8-15(14)11-32)16-9-29-33(20(16)31-24)21-18(34)25(36,23(27)28)17(38-21)12-37-22(35)13-5-2-1-3-6-13/h1-3,5-6,9,14-15,17-18,21,23,34,36H,4,7-8,10-12H2/t14-,15+,17-,18+,21-,25-/m1/s1
InChIKeyHBJNVFQNHKTKSA-XUZZZVEKSA-N
XLogP2.83
TPSA122.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.96
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate (CID 174224825) is [(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2ncc3c(N4C[C@H]5CCC[C@H]5C4)nc(Cl)nc32)[C@H](O)[C@@]1(O)C(F)F)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate?
The InChIKey is HBJNVFQNHKTKSA-XUZZZVEKSA-N. The full InChI is InChI=1S/C25H26ClF2N5O5/c26-24-30-19(32-10-14-7-4-8-15(14)11-32)16-9-29-33(20(16)31-24)21-18(34)25(36,23(27)28)17(38-21)12-37-22(35)13-5-2-1-3-6-13/h1-3,5-6,9,14-15,17-18,21,23,34,36H,4,7-8,10-12H2/t14-,15+,17-,18+,21-,25-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate?
[(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate has a molecular weight of 549.96 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 174224825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).