(2S)-4-[4-[4-[(1R,2R)-2-(2-fluoroethylamino)cyclopropyl]oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol

C26H28FN3O3 — CID 164877222

IUPAC(2S)-4-[4-[4-[(1R,2R)-2-(2-fluoroethylamino)cyclopropyl]oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol
SMILESC[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(O[C@@H]3C[C@H]3NCCF)cc2)cc1)CO
InChIInChI=1S/C26H28FN3O3/c1-18(32)26-29-14-15-30(26)22(17-31)9-4-19-2-5-20(6-3-19)21-7-10-23(11-8-21)33-25-16-24(25)28-13-12-27/h2-3,5-8,10-11,14-15,18,22,24-25,28,31-32H,12-13,16-17H2,1H3/t18-,22-,24+,25+/m0/s1
InChIKeyFDUZQBQFJGPPBM-RTMPEQEDSA-N
MW449.53 g/mol
LogP3.27
Rot. Bonds9

About (2S)-4-[4-[4-[(1R,2R)-2-(2-fluoroethylamino)cyclopropyl]oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol

(2S)-4-[4-[4-[(1R,2R)-2-(2-fluoroethylamino)cyclopropyl]oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol (PubChem CID 164877222) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is (2S)-4-[4-[4-[(1R,2R)-2-(2-fluoroethylamino)cyclopropyl]oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name(2S)-4-[4-[4-[(1R,2R)-2-(2-fluoroethylamino)cyclopropyl]oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol
PubChem CID164877222
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name(2S)-4-[4-[4-[(1R,2R)-2-(2-fluoroethylamino)cyclopropyl]oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol
SMILESC[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(O[C@@H]3C[C@H]3NCCF)cc2)cc1)CO
InChIInChI=1S/C26H28FN3O3/c1-18(32)26-29-14-15-30(26)22(17-31)9-4-19-2-5-20(6-3-19)21-7-10-23(11-8-21)33-25-16-24(25)28-13-12-27/h2-3,5-8,10-11,14-15,18,22,24-25,28,31-32H,12-13,16-17H2,1H3/t18-,22-,24+,25+/m0/s1
InChIKeyFDUZQBQFJGPPBM-RTMPEQEDSA-N
XLogP3.27
TPSA79.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (2S)-4-[4-[4-[(1R,2R)-2-(2-fluoroethylamino)cyclopropyl]oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol?
The IUPAC name of (2S)-4-[4-[4-[(1R,2R)-2-(2-fluoroethylamino)cyclopropyl]oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol (CID 164877222) is (2S)-4-[4-[4-[(1R,2R)-2-(2-fluoroethylamino)cyclopropyl]oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol.
What is the SMILES notation for (2S)-4-[4-[4-[(1R,2R)-2-(2-fluoroethylamino)cyclopropyl]oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol?
The canonical SMILES for (2S)-4-[4-[4-[(1R,2R)-2-(2-fluoroethylamino)cyclopropyl]oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol is C[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(O[C@@H]3C[C@H]3NCCF)cc2)cc1)CO.
What is the InChIKey of (2S)-4-[4-[4-[(1R,2R)-2-(2-fluoroethylamino)cyclopropyl]oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol?
The InChIKey is FDUZQBQFJGPPBM-RTMPEQEDSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-18(32)26-29-14-15-30(26)22(17-31)9-4-19-2-5-20(6-3-19)21-7-10-23(11-8-21)33-25-16-24(25)28-13-12-27/h2-3,5-8,10-11,14-15,18,22,24-25,28,31-32H,12-13,16-17H2,1H3/t18-,22-,24+,25+/m0/s1.
What are the key properties of (2S)-4-[4-[4-[(1R,2R)-2-(2-fluoroethylamino)cyclopropyl]oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol?
(2S)-4-[4-[4-[(1R,2R)-2-(2-fluoroethylamino)cyclopropyl]oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol has a molecular weight of 449.53 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-[4-[(1R,2R)-2-(2-fluoroethylamino)cyclopropyl]oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol is sourced from PubChem (CID 164877222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).