(S)-[3-fluoro-2-[4-[(2-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-3-ylmethanol

C26H26FN3O2 — CID 95801537

IUPAC(S)-[3-fluoro-2-[4-[(2-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-3-ylmethanol
SMILESC#CCOc1ccccc1CN1CCN(c2c(F)cccc2[C@@H](O)c2cccnc2)CC1
InChIInChI=1S/C26H26FN3O2/c1-2-17-32-24-11-4-3-7-21(24)19-29-13-15-30(16-14-29)25-22(9-5-10-23(25)27)26(31)20-8-6-12-28-18-20/h1,3-12,18,26,31H,13-17,19H2/t26-/m0/s1
InChIKeyWUHQBFYIFXQFLQ-SANMLTNESA-N
MW431.51 g/mol
LogP3.64
Rot. Bonds7

About (S)-[3-fluoro-2-[4-[(2-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-3-ylmethanol

(S)-[3-fluoro-2-[4-[(2-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-3-ylmethanol (PubChem CID 95801537) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is (S)-[3-fluoro-2-[4-[(2-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name(S)-[3-fluoro-2-[4-[(2-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-3-ylmethanol
PubChem CID95801537
Molecular FormulaC26H26FN3O2
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC Name(S)-[3-fluoro-2-[4-[(2-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-3-ylmethanol
SMILESC#CCOc1ccccc1CN1CCN(c2c(F)cccc2[C@@H](O)c2cccnc2)CC1
InChIInChI=1S/C26H26FN3O2/c1-2-17-32-24-11-4-3-7-21(24)19-29-13-15-30(16-14-29)25-22(9-5-10-23(25)27)26(31)20-8-6-12-28-18-20/h1,3-12,18,26,31H,13-17,19H2/t26-/m0/s1
InChIKeyWUHQBFYIFXQFLQ-SANMLTNESA-N
XLogP3.64
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-[3-fluoro-2-[4-[(2-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-3-ylmethanol?
The IUPAC name of (S)-[3-fluoro-2-[4-[(2-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-3-ylmethanol (CID 95801537) is (S)-[3-fluoro-2-[4-[(2-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-3-ylmethanol.
What is the SMILES notation for (S)-[3-fluoro-2-[4-[(2-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-3-ylmethanol?
The canonical SMILES for (S)-[3-fluoro-2-[4-[(2-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-3-ylmethanol is C#CCOc1ccccc1CN1CCN(c2c(F)cccc2[C@@H](O)c2cccnc2)CC1.
What is the InChIKey of (S)-[3-fluoro-2-[4-[(2-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-3-ylmethanol?
The InChIKey is WUHQBFYIFXQFLQ-SANMLTNESA-N. The full InChI is InChI=1S/C26H26FN3O2/c1-2-17-32-24-11-4-3-7-21(24)19-29-13-15-30(16-14-29)25-22(9-5-10-23(25)27)26(31)20-8-6-12-28-18-20/h1,3-12,18,26,31H,13-17,19H2/t26-/m0/s1.
What are the key properties of (S)-[3-fluoro-2-[4-[(2-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-3-ylmethanol?
(S)-[3-fluoro-2-[4-[(2-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-3-ylmethanol has a molecular weight of 431.51 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[3-fluoro-2-[4-[(2-prop-2-ynoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-3-ylmethanol is sourced from PubChem (CID 95801537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).