(1S,2R,3S,4S)-2,4-bis(3-fluorophenyl)-2,4-di(indol-1-yl)-1,3-bis[(2S)-pyrrolidin-2-yl]butane-1,3-diol

C40H40F2N4O2 — CID 90948848

IUPAC(1S,2R,3S,4S)-2,4-bis(3-fluorophenyl)-2,4-di(indol-1-yl)-1,3-bis[(2S)-pyrrolidin-2-yl]butane-1,3-diol
SMILESO[C@@H]([C@@H]1CCCN1)[C@@](c1cccc(F)c1)(n1ccc2ccccc21)[C@](O)([C@@H]1CCCN1)[C@H](c1cccc(F)c1)n1ccc2ccccc21
InChIInChI=1S/C40H40F2N4O2/c41-31-13-5-11-29(25-31)37(45-23-19-27-9-1-3-16-34(27)45)40(48,36-18-8-22-44-36)39(30-12-6-14-32(42)26-30,38(47)33-15-7-21-43-33)46-24-20-28-10-2-4-17-35(28)46/h1-6,9-14,16-17,19-20,23-26,33,36-38,43-44,47-48H,7-8,15,18,21-22H2/t33-,36-,37-,38-,39+,40-/m0/s1
InChIKeyKYJNFIZKWQGSLQ-SYUCVPFKSA-N
MW646.78 g/mol
LogP6.50
Rot. Bonds9

About (1S,2R,3S,4S)-2,4-bis(3-fluorophenyl)-2,4-di(indol-1-yl)-1,3-bis[(2S)-pyrrolidin-2-yl]butane-1,3-diol

(1S,2R,3S,4S)-2,4-bis(3-fluorophenyl)-2,4-di(indol-1-yl)-1,3-bis[(2S)-pyrrolidin-2-yl]butane-1,3-diol (PubChem CID 90948848) has the molecular formula C40H40F2N4O2 and a molecular weight of 646.78 g/mol. Its IUPAC name is (1S,2R,3S,4S)-2,4-bis(3-fluorophenyl)-2,4-di(indol-1-yl)-1,3-bis[(2S)-pyrrolidin-2-yl]butane-1,3-diol.

Molecular Properties

Compound Name(1S,2R,3S,4S)-2,4-bis(3-fluorophenyl)-2,4-di(indol-1-yl)-1,3-bis[(2S)-pyrrolidin-2-yl]butane-1,3-diol
PubChem CID90948848
Molecular FormulaC40H40F2N4O2
Molecular Weight646.78 g/mol
Exact Mass646.31
IUPAC Name(1S,2R,3S,4S)-2,4-bis(3-fluorophenyl)-2,4-di(indol-1-yl)-1,3-bis[(2S)-pyrrolidin-2-yl]butane-1,3-diol
SMILESO[C@@H]([C@@H]1CCCN1)[C@@](c1cccc(F)c1)(n1ccc2ccccc21)[C@](O)([C@@H]1CCCN1)[C@H](c1cccc(F)c1)n1ccc2ccccc21
InChIInChI=1S/C40H40F2N4O2/c41-31-13-5-11-29(25-31)37(45-23-19-27-9-1-3-16-34(27)45)40(48,36-18-8-22-44-36)39(30-12-6-14-32(42)26-30,38(47)33-15-7-21-43-33)46-24-20-28-10-2-4-17-35(28)46/h1-6,9-14,16-17,19-20,23-26,33,36-38,43-44,47-48H,7-8,15,18,21-22H2/t33-,36-,37-,38-,39+,40-/m0/s1
InChIKeyKYJNFIZKWQGSLQ-SYUCVPFKSA-N
XLogP6.50
TPSA74.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.78
LogP ≤ 56.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S,2R,3S,4S)-2,4-bis(3-fluorophenyl)-2,4-di(indol-1-yl)-1,3-bis[(2S)-pyrrolidin-2-yl]butane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-2,4-bis(3-fluorophenyl)-2,4-di(indol-1-yl)-1,3-bis[(2S)-pyrrolidin-2-yl]butane-1,3-diol?
The IUPAC name of (1S,2R,3S,4S)-2,4-bis(3-fluorophenyl)-2,4-di(indol-1-yl)-1,3-bis[(2S)-pyrrolidin-2-yl]butane-1,3-diol (CID 90948848) is (1S,2R,3S,4S)-2,4-bis(3-fluorophenyl)-2,4-di(indol-1-yl)-1,3-bis[(2S)-pyrrolidin-2-yl]butane-1,3-diol.
What is the SMILES notation for (1S,2R,3S,4S)-2,4-bis(3-fluorophenyl)-2,4-di(indol-1-yl)-1,3-bis[(2S)-pyrrolidin-2-yl]butane-1,3-diol?
The canonical SMILES for (1S,2R,3S,4S)-2,4-bis(3-fluorophenyl)-2,4-di(indol-1-yl)-1,3-bis[(2S)-pyrrolidin-2-yl]butane-1,3-diol is O[C@@H]([C@@H]1CCCN1)[C@@](c1cccc(F)c1)(n1ccc2ccccc21)[C@](O)([C@@H]1CCCN1)[C@H](c1cccc(F)c1)n1ccc2ccccc21.
What is the InChIKey of (1S,2R,3S,4S)-2,4-bis(3-fluorophenyl)-2,4-di(indol-1-yl)-1,3-bis[(2S)-pyrrolidin-2-yl]butane-1,3-diol?
The InChIKey is KYJNFIZKWQGSLQ-SYUCVPFKSA-N. The full InChI is InChI=1S/C40H40F2N4O2/c41-31-13-5-11-29(25-31)37(45-23-19-27-9-1-3-16-34(27)45)40(48,36-18-8-22-44-36)39(30-12-6-14-32(42)26-30,38(47)33-15-7-21-43-33)46-24-20-28-10-2-4-17-35(28)46/h1-6,9-14,16-17,19-20,23-26,33,36-38,43-44,47-48H,7-8,15,18,21-22H2/t33-,36-,37-,38-,39+,40-/m0/s1.
What are the key properties of (1S,2R,3S,4S)-2,4-bis(3-fluorophenyl)-2,4-di(indol-1-yl)-1,3-bis[(2S)-pyrrolidin-2-yl]butane-1,3-diol?
(1S,2R,3S,4S)-2,4-bis(3-fluorophenyl)-2,4-di(indol-1-yl)-1,3-bis[(2S)-pyrrolidin-2-yl]butane-1,3-diol has a molecular weight of 646.78 g/mol, XLogP of 6.50, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-2,4-bis(3-fluorophenyl)-2,4-di(indol-1-yl)-1,3-bis[(2S)-pyrrolidin-2-yl]butane-1,3-diol is sourced from PubChem (CID 90948848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).