(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)-1-ethyl-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide

C32H39F4N5O3 — CID 53482881

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)-1-ethyl-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide
SMILESCCN1C[C@@H](CN(C(=O)[C@@H]2CCCO2)[C@@H](c2nc(-c3cc(F)ccc3F)nn2Cc2cccc(F)c2)C(C)(C)OC)[C@@H](F)C1
InChIInChI=1S/C32H39F4N5O3/c1-5-39-17-21(26(36)19-39)18-40(31(42)27-10-7-13-44-27)28(32(2,3)43-4)30-37-29(24-15-23(34)11-12-25(24)35)38-41(30)16-20-8-6-9-22(33)14-20/h6,8-9,11-12,14-15,21,26-28H,5,7,10,13,16-19H2,1-4H3/t21-,26-,27-,28-/m0/s1
InChIKeyBXBCAGBSQBGQLP-FYYOVZQQSA-N
MW617.69 g/mol
LogP5.17
Rot. Bonds11

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)-1-ethyl-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide

(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)-1-ethyl-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide (PubChem CID 53482881) has the molecular formula C32H39F4N5O3 and a molecular weight of 617.69 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)-1-ethyl-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide.

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)-1-ethyl-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide
PubChem CID53482881
Molecular FormulaC32H39F4N5O3
Molecular Weight617.69 g/mol
Exact Mass617.30
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)-1-ethyl-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide
SMILESCCN1C[C@@H](CN(C(=O)[C@@H]2CCCO2)[C@@H](c2nc(-c3cc(F)ccc3F)nn2Cc2cccc(F)c2)C(C)(C)OC)[C@@H](F)C1
InChIInChI=1S/C32H39F4N5O3/c1-5-39-17-21(26(36)19-39)18-40(31(42)27-10-7-13-44-27)28(32(2,3)43-4)30-37-29(24-15-23(34)11-12-25(24)35)38-41(30)16-20-8-6-9-22(33)14-20/h6,8-9,11-12,14-15,21,26-28H,5,7,10,13,16-19H2,1-4H3/t21-,26-,27-,28-/m0/s1
InChIKeyBXBCAGBSQBGQLP-FYYOVZQQSA-N
XLogP5.17
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.69
LogP ≤ 55.17
H-Bond Donors ≤ 50
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)-1-ethyl-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide 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)-1-ethyl-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide?
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)-1-ethyl-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide (CID 53482881) 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)-1-ethyl-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide.
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)-1-ethyl-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide?
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)-1-ethyl-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide is CCN1C[C@@H](CN(C(=O)[C@@H]2CCCO2)[C@@H](c2nc(-c3cc(F)ccc3F)nn2Cc2cccc(F)c2)C(C)(C)OC)[C@@H](F)C1.
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)-1-ethyl-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide?
The InChIKey is BXBCAGBSQBGQLP-FYYOVZQQSA-N. The full InChI is InChI=1S/C32H39F4N5O3/c1-5-39-17-21(26(36)19-39)18-40(31(42)27-10-7-13-44-27)28(32(2,3)43-4)30-37-29(24-15-23(34)11-12-25(24)35)38-41(30)16-20-8-6-9-22(33)14-20/h6,8-9,11-12,14-15,21,26-28H,5,7,10,13,16-19H2,1-4H3/t21-,26-,27-,28-/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)-1-ethyl-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide?
(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)-1-ethyl-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide has a molecular weight of 617.69 g/mol, XLogP of 5.17, 11 rotatable bonds, 0 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)-1-ethyl-4-fluoropyrrolidin-3-yl]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 53482881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).