(2R,6S)-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]-2,6-dimethylmorpholine-4-carboxamide

C32H40F4N6O2 — CID 53482819

IUPAC(2R,6S)-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]-2,6-dimethylmorpholine-4-carboxamide
SMILESC[C@@H]1CN(C(=O)N(C[C@@H]2CNC[C@@H]2F)[C@@H](c2nc(-c3cc(F)ccc3F)nn2Cc2cccc(F)c2)C(C)(C)C)C[C@H](C)O1
InChIInChI=1S/C32H40F4N6O2/c1-19-15-40(16-20(2)44-19)31(43)41(18-22-13-37-14-27(22)36)28(32(3,4)5)30-38-29(25-12-24(34)9-10-26(25)35)39-42(30)17-21-7-6-8-23(33)11-21/h6-12,19-20,22,27-28,37H,13-18H2,1-5H3/t19-,20+,22-,27-,28-/m0/s1
InChIKeyNIGJERGZJNCPOP-MQUFBMRISA-N
MW616.70 g/mol
LogP5.59
Rot. Bonds7

About (2R,6S)-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]-2,6-dimethylmorpholine-4-carboxamide

(2R,6S)-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]-2,6-dimethylmorpholine-4-carboxamide (PubChem CID 53482819) has the molecular formula C32H40F4N6O2 and a molecular weight of 616.70 g/mol. Its IUPAC name is (2R,6S)-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]-2,6-dimethylmorpholine-4-carboxamide.

Molecular Properties

Compound Name(2R,6S)-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]-2,6-dimethylmorpholine-4-carboxamide
PubChem CID53482819
Molecular FormulaC32H40F4N6O2
Molecular Weight616.70 g/mol
Exact Mass616.31
IUPAC Name(2R,6S)-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]-2,6-dimethylmorpholine-4-carboxamide
SMILESC[C@@H]1CN(C(=O)N(C[C@@H]2CNC[C@@H]2F)[C@@H](c2nc(-c3cc(F)ccc3F)nn2Cc2cccc(F)c2)C(C)(C)C)C[C@H](C)O1
InChIInChI=1S/C32H40F4N6O2/c1-19-15-40(16-20(2)44-19)31(43)41(18-22-13-37-14-27(22)36)28(32(3,4)5)30-38-29(25-12-24(34)9-10-26(25)35)39-42(30)17-21-7-6-8-23(33)11-21/h6-12,19-20,22,27-28,37H,13-18H2,1-5H3/t19-,20+,22-,27-,28-/m0/s1
InChIKeyNIGJERGZJNCPOP-MQUFBMRISA-N
XLogP5.59
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.70
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,6S)-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]-2,6-dimethylmorpholine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-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]-2,6-dimethylmorpholine-4-carboxamide?
The IUPAC name of (2R,6S)-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]-2,6-dimethylmorpholine-4-carboxamide (CID 53482819) is (2R,6S)-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]-2,6-dimethylmorpholine-4-carboxamide.
What is the SMILES notation for (2R,6S)-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]-2,6-dimethylmorpholine-4-carboxamide?
The canonical SMILES for (2R,6S)-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]-2,6-dimethylmorpholine-4-carboxamide is C[C@@H]1CN(C(=O)N(C[C@@H]2CNC[C@@H]2F)[C@@H](c2nc(-c3cc(F)ccc3F)nn2Cc2cccc(F)c2)C(C)(C)C)C[C@H](C)O1.
What is the InChIKey of (2R,6S)-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]-2,6-dimethylmorpholine-4-carboxamide?
The InChIKey is NIGJERGZJNCPOP-MQUFBMRISA-N. The full InChI is InChI=1S/C32H40F4N6O2/c1-19-15-40(16-20(2)44-19)31(43)41(18-22-13-37-14-27(22)36)28(32(3,4)5)30-38-29(25-12-24(34)9-10-26(25)35)39-42(30)17-21-7-6-8-23(33)11-21/h6-12,19-20,22,27-28,37H,13-18H2,1-5H3/t19-,20+,22-,27-,28-/m0/s1.
What are the key properties of (2R,6S)-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]-2,6-dimethylmorpholine-4-carboxamide?
(2R,6S)-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]-2,6-dimethylmorpholine-4-carboxamide has a molecular weight of 616.70 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-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]-2,6-dimethylmorpholine-4-carboxamide is sourced from PubChem (CID 53482819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).