(2S)-N-[(1R)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide

C28H33F4N5O2 — CID 53482820

IUPAC(2S)-N-[(1R)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide
SMILESC[C@H](O)C(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(F)c1)C(C)(C)C
InChIInChI=1S/C28H33F4N5O2/c1-16(38)27(39)36(15-18-12-33-13-23(18)32)24(28(2,3)4)26-34-25(21-11-20(30)8-9-22(21)31)35-37(26)14-17-6-5-7-19(29)10-17/h5-11,16,18,23-24,33,38H,12-15H2,1-4H3/t16-,18-,23-,24-/m0/s1
InChIKeyOSIGMKFSZPQTOV-KVOAMPFWSA-N
MW547.60 g/mol
LogP4.26
Rot. Bonds8

About (2S)-N-[(1R)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide

(2S)-N-[(1R)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide (PubChem CID 53482820) has the molecular formula C28H33F4N5O2 and a molecular weight of 547.60 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide
PubChem CID53482820
Molecular FormulaC28H33F4N5O2
Molecular Weight547.60 g/mol
Exact Mass547.26
IUPAC Name(2S)-N-[(1R)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide
SMILESC[C@H](O)C(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(F)c1)C(C)(C)C
InChIInChI=1S/C28H33F4N5O2/c1-16(38)27(39)36(15-18-12-33-13-23(18)32)24(28(2,3)4)26-34-25(21-11-20(30)8-9-22(21)31)35-37(26)14-17-6-5-7-19(29)10-17/h5-11,16,18,23-24,33,38H,12-15H2,1-4H3/t16-,18-,23-,24-/m0/s1
InChIKeyOSIGMKFSZPQTOV-KVOAMPFWSA-N
XLogP4.26
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.60
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(1R)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide?
The IUPAC name of (2S)-N-[(1R)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide (CID 53482820) is (2S)-N-[(1R)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide?
The canonical SMILES for (2S)-N-[(1R)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide is C[C@H](O)C(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(F)c1)C(C)(C)C.
What is the InChIKey of (2S)-N-[(1R)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide?
The InChIKey is OSIGMKFSZPQTOV-KVOAMPFWSA-N. The full InChI is InChI=1S/C28H33F4N5O2/c1-16(38)27(39)36(15-18-12-33-13-23(18)32)24(28(2,3)4)26-34-25(21-11-20(30)8-9-22(21)31)35-37(26)14-17-6-5-7-19(29)10-17/h5-11,16,18,23-24,33,38H,12-15H2,1-4H3/t16-,18-,23-,24-/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide?
(2S)-N-[(1R)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide has a molecular weight of 547.60 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide is sourced from PubChem (CID 53482820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).