1-cyano-3-(3-fluorophenyl)-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]guanidine

C23H23FN6O — CID 10112732

IUPAC1-cyano-3-(3-fluorophenyl)-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]guanidine
SMILESN#CN/C(=N\c1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1cccc(F)c1
InChIInChI=1S/C23H23FN6O/c24-19-4-1-5-21(13-19)30-23(28-16-25)29-20-8-6-17(7-9-20)10-12-27-15-22(31)18-3-2-11-26-14-18/h1-9,11,13-14,22,27,31H,10,12,15H2,(H2,28,29,30)/t22-/m0/s1
InChIKeyBOHFHHWJKIJTBC-QFIPXVFZSA-N
MW418.48 g/mol
LogP3.26
Rot. Bonds8

About 1-cyano-3-(3-fluorophenyl)-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]guanidine

1-cyano-3-(3-fluorophenyl)-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]guanidine (PubChem CID 10112732) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is 1-cyano-3-(3-fluorophenyl)-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]guanidine.

Molecular Properties

Compound Name1-cyano-3-(3-fluorophenyl)-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]guanidine
PubChem CID10112732
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name1-cyano-3-(3-fluorophenyl)-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]guanidine
SMILESN#CN/C(=N\c1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1cccc(F)c1
InChIInChI=1S/C23H23FN6O/c24-19-4-1-5-21(13-19)30-23(28-16-25)29-20-8-6-17(7-9-20)10-12-27-15-22(31)18-3-2-11-26-14-18/h1-9,11,13-14,22,27,31H,10,12,15H2,(H2,28,29,30)/t22-/m0/s1
InChIKeyBOHFHHWJKIJTBC-QFIPXVFZSA-N
XLogP3.26
TPSA105.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-(3-fluorophenyl)-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]guanidine?
The IUPAC name of 1-cyano-3-(3-fluorophenyl)-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]guanidine (CID 10112732) is 1-cyano-3-(3-fluorophenyl)-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]guanidine.
What is the SMILES notation for 1-cyano-3-(3-fluorophenyl)-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]guanidine?
The canonical SMILES for 1-cyano-3-(3-fluorophenyl)-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]guanidine is N#CN/C(=N\c1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1cccc(F)c1.
What is the InChIKey of 1-cyano-3-(3-fluorophenyl)-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]guanidine?
The InChIKey is BOHFHHWJKIJTBC-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23FN6O/c24-19-4-1-5-21(13-19)30-23(28-16-25)29-20-8-6-17(7-9-20)10-12-27-15-22(31)18-3-2-11-26-14-18/h1-9,11,13-14,22,27,31H,10,12,15H2,(H2,28,29,30)/t22-/m0/s1.
What are the key properties of 1-cyano-3-(3-fluorophenyl)-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]guanidine?
1-cyano-3-(3-fluorophenyl)-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]guanidine has a molecular weight of 418.48 g/mol, XLogP of 3.26, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-(3-fluorophenyl)-2-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]guanidine is sourced from PubChem (CID 10112732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).