(2S)-1-[(2R)-2-amino-3-cyclopropylpropanoyl]-N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C20H25FN6O2 — CID 58760141

IUPAC(2S)-1-[(2R)-2-amino-3-cyclopropylpropanoyl]-N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESN[C@H](CC1CC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(F)ccc1-n1cncn1
InChIInChI=1S/C20H25FN6O2/c21-15-5-6-17(27-12-23-11-25-27)14(9-15)10-24-19(28)18-2-1-7-26(18)20(29)16(22)8-13-3-4-13/h5-6,9,11-13,16,18H,1-4,7-8,10,22H2,(H,24,28)/t16-,18+/m1/s1
InChIKeyUEBQZWCILLPOBJ-AEFFLSMTSA-N
MW400.46 g/mol
LogP1.14
Rot. Bonds7

About (2S)-1-[(2R)-2-amino-3-cyclopropylpropanoyl]-N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-3-cyclopropylpropanoyl]-N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 58760141) has the molecular formula C20H25FN6O2 and a molecular weight of 400.46 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3-cyclopropylpropanoyl]-N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3-cyclopropylpropanoyl]-N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID58760141
Molecular FormulaC20H25FN6O2
Molecular Weight400.46 g/mol
Exact Mass400.20
IUPAC Name(2S)-1-[(2R)-2-amino-3-cyclopropylpropanoyl]-N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESN[C@H](CC1CC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(F)ccc1-n1cncn1
InChIInChI=1S/C20H25FN6O2/c21-15-5-6-17(27-12-23-11-25-27)14(9-15)10-24-19(28)18-2-1-7-26(18)20(29)16(22)8-13-3-4-13/h5-6,9,11-13,16,18H,1-4,7-8,10,22H2,(H,24,28)/t16-,18+/m1/s1
InChIKeyUEBQZWCILLPOBJ-AEFFLSMTSA-N
XLogP1.14
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3-cyclopropylpropanoyl]-N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-3-cyclopropylpropanoyl]-N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 58760141) is (2S)-1-[(2R)-2-amino-3-cyclopropylpropanoyl]-N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3-cyclopropylpropanoyl]-N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3-cyclopropylpropanoyl]-N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide is N[C@H](CC1CC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(F)ccc1-n1cncn1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3-cyclopropylpropanoyl]-N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is UEBQZWCILLPOBJ-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H25FN6O2/c21-15-5-6-17(27-12-23-11-25-27)14(9-15)10-24-19(28)18-2-1-7-26(18)20(29)16(22)8-13-3-4-13/h5-6,9,11-13,16,18H,1-4,7-8,10,22H2,(H,24,28)/t16-,18+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3-cyclopropylpropanoyl]-N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-3-cyclopropylpropanoyl]-N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-3-cyclopropylpropanoyl]-N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58760141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).