(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-2-amine

C22H26FN5 — CID 45487902

IUPAC(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-2-amine
SMILESN[C@@H](CCN1CCC[C@H]1c1ncn(-c2ccccc2)n1)Cc1ccccc1F
InChIInChI=1S/C22H26FN5/c23-20-10-5-4-7-17(20)15-18(24)12-14-27-13-6-11-21(27)22-25-16-28(26-22)19-8-2-1-3-9-19/h1-5,7-10,16,18,21H,6,11-15,24H2/t18-,21-/m0/s1
InChIKeyHJPQBIGKUTUIJQ-RXVVDRJESA-N
MW379.48 g/mol
LogP3.50
Rot. Bonds7

About (2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-2-amine

(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-2-amine (PubChem CID 45487902) has the molecular formula C22H26FN5 and a molecular weight of 379.48 g/mol. Its IUPAC name is (2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-2-amine.

Molecular Properties

Compound Name(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-2-amine
PubChem CID45487902
Molecular FormulaC22H26FN5
Molecular Weight379.48 g/mol
Exact Mass379.22
IUPAC Name(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-2-amine
SMILESN[C@@H](CCN1CCC[C@H]1c1ncn(-c2ccccc2)n1)Cc1ccccc1F
InChIInChI=1S/C22H26FN5/c23-20-10-5-4-7-17(20)15-18(24)12-14-27-13-6-11-21(27)22-25-16-28(26-22)19-8-2-1-3-9-19/h1-5,7-10,16,18,21H,6,11-15,24H2/t18-,21-/m0/s1
InChIKeyHJPQBIGKUTUIJQ-RXVVDRJESA-N
XLogP3.50
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-2-amine?
The IUPAC name of (2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-2-amine (CID 45487902) is (2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-2-amine.
What is the SMILES notation for (2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-2-amine?
The canonical SMILES for (2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-2-amine is N[C@@H](CCN1CCC[C@H]1c1ncn(-c2ccccc2)n1)Cc1ccccc1F.
What is the InChIKey of (2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-2-amine?
The InChIKey is HJPQBIGKUTUIJQ-RXVVDRJESA-N. The full InChI is InChI=1S/C22H26FN5/c23-20-10-5-4-7-17(20)15-18(24)12-14-27-13-6-11-21(27)22-25-16-28(26-22)19-8-2-1-3-9-19/h1-5,7-10,16,18,21H,6,11-15,24H2/t18-,21-/m0/s1.
What are the key properties of (2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-2-amine?
(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-2-amine has a molecular weight of 379.48 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]butan-2-amine is sourced from PubChem (CID 45487902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).