2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-2-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]acetaldehyde

C31H43ClFN5O6 — CID 174188934

IUPAC2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-2-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]acetaldehyde
SMILESO=CC(c1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CCC2(CN(C[C@H](O)[C@H](O)[C@H](O)CO)C2)C1
InChIInChI=1S/C31H43ClFN5O6/c32-22-13-34-30(35-14-22)37-8-5-21(6-9-37)2-1-11-44-23-3-4-24(25(33)12-23)26(16-39)38-10-7-31(20-38)18-36(19-31)15-27(41)29(43)28(42)17-40/h3-4,12-14,16,21,26-29,40-43H,1-2,5-11,15,17-20H2/t26?,27-,28+,29-/m0/s1
InChIKeyIVSNIPIMKUESNH-SBIMLLMBSA-N
MW636.16 g/mol
LogP1.67
Rot. Bonds14

About 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-2-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]acetaldehyde

2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-2-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]acetaldehyde (PubChem CID 174188934) has the molecular formula C31H43ClFN5O6 and a molecular weight of 636.16 g/mol. Its IUPAC name is 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-2-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-2-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]acetaldehyde
PubChem CID174188934
Molecular FormulaC31H43ClFN5O6
Molecular Weight636.16 g/mol
Exact Mass635.29
IUPAC Name2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-2-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]acetaldehyde
SMILESO=CC(c1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CCC2(CN(C[C@H](O)[C@H](O)[C@H](O)CO)C2)C1
InChIInChI=1S/C31H43ClFN5O6/c32-22-13-34-30(35-14-22)37-8-5-21(6-9-37)2-1-11-44-23-3-4-24(25(33)12-23)26(16-39)38-10-7-31(20-38)18-36(19-31)15-27(41)29(43)28(42)17-40/h3-4,12-14,16,21,26-29,40-43H,1-2,5-11,15,17-20H2/t26?,27-,28+,29-/m0/s1
InChIKeyIVSNIPIMKUESNH-SBIMLLMBSA-N
XLogP1.67
TPSA142.72 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.16
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-2-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]acetaldehyde?
The IUPAC name of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-2-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]acetaldehyde (CID 174188934) is 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-2-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]acetaldehyde.
What is the SMILES notation for 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-2-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]acetaldehyde?
The canonical SMILES for 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-2-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]acetaldehyde is O=CC(c1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CCC2(CN(C[C@H](O)[C@H](O)[C@H](O)CO)C2)C1.
What is the InChIKey of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-2-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]acetaldehyde?
The InChIKey is IVSNIPIMKUESNH-SBIMLLMBSA-N. The full InChI is InChI=1S/C31H43ClFN5O6/c32-22-13-34-30(35-14-22)37-8-5-21(6-9-37)2-1-11-44-23-3-4-24(25(33)12-23)26(16-39)38-10-7-31(20-38)18-36(19-31)15-27(41)29(43)28(42)17-40/h3-4,12-14,16,21,26-29,40-43H,1-2,5-11,15,17-20H2/t26?,27-,28+,29-/m0/s1.
What are the key properties of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-2-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]acetaldehyde?
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-2-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]acetaldehyde has a molecular weight of 636.16 g/mol, XLogP of 1.67, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-2-[2-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.4]octan-7-yl]acetaldehyde is sourced from PubChem (CID 174188934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).