1-[(3aR,6aR)-1-(2,3,4,5,6-pentahydroxyhexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]ethanone

C32H45ClFN5O7 — CID 174188963

IUPAC1-[(3aR,6aR)-1-(2,3,4,5,6-pentahydroxyhexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]ethanone
SMILESO=C(Cc1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1C[C@H]2CCN(CC(O)C(O)C(O)C(O)CO)[C@H]2C1
InChIInChI=1S/C32H45ClFN5O7/c33-23-14-35-32(36-15-23)37-8-5-20(6-9-37)2-1-11-46-24-4-3-21(25(34)13-24)12-29(43)39-16-22-7-10-38(26(22)17-39)18-27(41)30(44)31(45)28(42)19-40/h3-4,13-15,20,22,26-28,30-31,40-42,44-45H,1-2,5-12,16-19H2/t22-,26+,27?,28?,30?,31?/m1/s1
InChIKeyVUOFQXPLHVTZNL-KVRFHUSLSA-N
MW666.19 g/mol
LogP0.86
Rot. Bonds14

About 1-[(3aR,6aR)-1-(2,3,4,5,6-pentahydroxyhexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]ethanone

1-[(3aR,6aR)-1-(2,3,4,5,6-pentahydroxyhexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]ethanone (PubChem CID 174188963) has the molecular formula C32H45ClFN5O7 and a molecular weight of 666.19 g/mol. Its IUPAC name is 1-[(3aR,6aR)-1-(2,3,4,5,6-pentahydroxyhexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[(3aR,6aR)-1-(2,3,4,5,6-pentahydroxyhexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]ethanone
PubChem CID174188963
Molecular FormulaC32H45ClFN5O7
Molecular Weight666.19 g/mol
Exact Mass665.30
IUPAC Name1-[(3aR,6aR)-1-(2,3,4,5,6-pentahydroxyhexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]ethanone
SMILESO=C(Cc1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1C[C@H]2CCN(CC(O)C(O)C(O)C(O)CO)[C@H]2C1
InChIInChI=1S/C32H45ClFN5O7/c33-23-14-35-32(36-15-23)37-8-5-20(6-9-37)2-1-11-46-24-4-3-21(25(34)13-24)12-29(43)39-16-22-7-10-38(26(22)17-39)18-27(41)30(44)31(45)28(42)19-40/h3-4,13-15,20,22,26-28,30-31,40-42,44-45H,1-2,5-12,16-19H2/t22-,26+,27?,28?,30?,31?/m1/s1
InChIKeyVUOFQXPLHVTZNL-KVRFHUSLSA-N
XLogP0.86
TPSA162.95 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.19
LogP ≤ 50.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(3aR,6aR)-1-(2,3,4,5,6-pentahydroxyhexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-1-(2,3,4,5,6-pentahydroxyhexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]ethanone?
The IUPAC name of 1-[(3aR,6aR)-1-(2,3,4,5,6-pentahydroxyhexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]ethanone (CID 174188963) is 1-[(3aR,6aR)-1-(2,3,4,5,6-pentahydroxyhexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]ethanone.
What is the SMILES notation for 1-[(3aR,6aR)-1-(2,3,4,5,6-pentahydroxyhexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]ethanone?
The canonical SMILES for 1-[(3aR,6aR)-1-(2,3,4,5,6-pentahydroxyhexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]ethanone is O=C(Cc1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1C[C@H]2CCN(CC(O)C(O)C(O)C(O)CO)[C@H]2C1.
What is the InChIKey of 1-[(3aR,6aR)-1-(2,3,4,5,6-pentahydroxyhexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]ethanone?
The InChIKey is VUOFQXPLHVTZNL-KVRFHUSLSA-N. The full InChI is InChI=1S/C32H45ClFN5O7/c33-23-14-35-32(36-15-23)37-8-5-20(6-9-37)2-1-11-46-24-4-3-21(25(34)13-24)12-29(43)39-16-22-7-10-38(26(22)17-39)18-27(41)30(44)31(45)28(42)19-40/h3-4,13-15,20,22,26-28,30-31,40-42,44-45H,1-2,5-12,16-19H2/t22-,26+,27?,28?,30?,31?/m1/s1.
What are the key properties of 1-[(3aR,6aR)-1-(2,3,4,5,6-pentahydroxyhexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]ethanone?
1-[(3aR,6aR)-1-(2,3,4,5,6-pentahydroxyhexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]ethanone has a molecular weight of 666.19 g/mol, XLogP of 0.86, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-1-(2,3,4,5,6-pentahydroxyhexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]ethanone is sourced from PubChem (CID 174188963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).