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

C28H33F4N5O3 — CID 53482934

IUPAC(2S)-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide
SMILESCOC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(F)c1)N(C[C@@H]1CNC[C@@H]1F)C(=O)[C@H](C)O
InChIInChI=1S/C28H33F4N5O3/c1-16(38)27(39)36(15-18-12-33-13-23(18)32)24(28(2,3)40-4)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
InChIKeySPWPPZWZCGQLGC-KVOAMPFWSA-N
MW563.60 g/mol
LogP3.64
Rot. Bonds10

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

(2S)-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide (PubChem CID 53482934) has the molecular formula C28H33F4N5O3 and a molecular weight of 563.60 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide
PubChem CID53482934
Molecular FormulaC28H33F4N5O3
Molecular Weight563.60 g/mol
Exact Mass563.25
IUPAC Name(2S)-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide
SMILESCOC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(F)c1)N(C[C@@H]1CNC[C@@H]1F)C(=O)[C@H](C)O
InChIInChI=1S/C28H33F4N5O3/c1-16(38)27(39)36(15-18-12-33-13-23(18)32)24(28(2,3)40-4)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
InChIKeySPWPPZWZCGQLGC-KVOAMPFWSA-N
XLogP3.64
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.60
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-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-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide?
The IUPAC name of (2S)-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide (CID 53482934) is (2S)-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide?
The canonical SMILES for (2S)-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide is COC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(F)c1)N(C[C@@H]1CNC[C@@H]1F)C(=O)[C@H](C)O.
What is the InChIKey of (2S)-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide?
The InChIKey is SPWPPZWZCGQLGC-KVOAMPFWSA-N. The full InChI is InChI=1S/C28H33F4N5O3/c1-16(38)27(39)36(15-18-12-33-13-23(18)32)24(28(2,3)40-4)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-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide?
(2S)-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide has a molecular weight of 563.60 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide is sourced from PubChem (CID 53482934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).