1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(2S)-3-(3,5-difluorophenyl)-2-methyl-1-pyridin-2-ylpropan-1-ol

C44H48F4N4O4 — CID 159899115

IUPAC1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(2S)-3-(3,5-difluorophenyl)-2-methyl-1-pyridin-2-ylpropan-1-ol
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)c2ccccn2)c1.C[C@@H](Cc1cc(F)cc(F)c1)C(O)c1ccccn1
InChIInChI=1S/C29H33F2N3O3.C15H15F2NO/c1-4-10-34(11-5-2)29(37)22-13-19(3)12-21(17-22)28(36)33-26(27(35)25-8-6-7-9-32-25)16-20-14-23(30)18-24(31)15-20;1-10(15(19)14-4-2-3-5-18-14)6-11-7-12(16)9-13(17)8-11/h6-9,12-15,17-18,26-27,35H,4-5,10-11,16H2,1-3H3,(H,33,36);2-5,7-10,15,19H,6H2,1H3/t26-,27+;10-,15?/m00/s1
InChIKeyNVSNCSNPVMMSRU-ANAUMINQSA-N
MW772.88 g/mol
LogP8.28
Rot. Bonds15

About 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(2S)-3-(3,5-difluorophenyl)-2-methyl-1-pyridin-2-ylpropan-1-ol

1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(2S)-3-(3,5-difluorophenyl)-2-methyl-1-pyridin-2-ylpropan-1-ol (PubChem CID 159899115) has the molecular formula C44H48F4N4O4 and a molecular weight of 772.88 g/mol. Its IUPAC name is 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(2S)-3-(3,5-difluorophenyl)-2-methyl-1-pyridin-2-ylpropan-1-ol.

Molecular Properties

Compound Name1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(2S)-3-(3,5-difluorophenyl)-2-methyl-1-pyridin-2-ylpropan-1-ol
PubChem CID159899115
Molecular FormulaC44H48F4N4O4
Molecular Weight772.88 g/mol
Exact Mass772.36
IUPAC Name1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(2S)-3-(3,5-difluorophenyl)-2-methyl-1-pyridin-2-ylpropan-1-ol
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)c2ccccn2)c1.C[C@@H](Cc1cc(F)cc(F)c1)C(O)c1ccccn1
InChIInChI=1S/C29H33F2N3O3.C15H15F2NO/c1-4-10-34(11-5-2)29(37)22-13-19(3)12-21(17-22)28(36)33-26(27(35)25-8-6-7-9-32-25)16-20-14-23(30)18-24(31)15-20;1-10(15(19)14-4-2-3-5-18-14)6-11-7-12(16)9-13(17)8-11/h6-9,12-15,17-18,26-27,35H,4-5,10-11,16H2,1-3H3,(H,33,36);2-5,7-10,15,19H,6H2,1H3/t26-,27+;10-,15?/m00/s1
InChIKeyNVSNCSNPVMMSRU-ANAUMINQSA-N
XLogP8.28
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.88
LogP ≤ 58.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(2S)-3-(3,5-difluorophenyl)-2-methyl-1-pyridin-2-ylpropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(2S)-3-(3,5-difluorophenyl)-2-methyl-1-pyridin-2-ylpropan-1-ol?
The IUPAC name of 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(2S)-3-(3,5-difluorophenyl)-2-methyl-1-pyridin-2-ylpropan-1-ol (CID 159899115) is 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(2S)-3-(3,5-difluorophenyl)-2-methyl-1-pyridin-2-ylpropan-1-ol.
What is the SMILES notation for 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(2S)-3-(3,5-difluorophenyl)-2-methyl-1-pyridin-2-ylpropan-1-ol?
The canonical SMILES for 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(2S)-3-(3,5-difluorophenyl)-2-methyl-1-pyridin-2-ylpropan-1-ol is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)c2ccccn2)c1.C[C@@H](Cc1cc(F)cc(F)c1)C(O)c1ccccn1.
What is the InChIKey of 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(2S)-3-(3,5-difluorophenyl)-2-methyl-1-pyridin-2-ylpropan-1-ol?
The InChIKey is NVSNCSNPVMMSRU-ANAUMINQSA-N. The full InChI is InChI=1S/C29H33F2N3O3.C15H15F2NO/c1-4-10-34(11-5-2)29(37)22-13-19(3)12-21(17-22)28(36)33-26(27(35)25-8-6-7-9-32-25)16-20-14-23(30)18-24(31)15-20;1-10(15(19)14-4-2-3-5-18-14)6-11-7-12(16)9-13(17)8-11/h6-9,12-15,17-18,26-27,35H,4-5,10-11,16H2,1-3H3,(H,33,36);2-5,7-10,15,19H,6H2,1H3/t26-,27+;10-,15?/m00/s1.
What are the key properties of 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(2S)-3-(3,5-difluorophenyl)-2-methyl-1-pyridin-2-ylpropan-1-ol?
1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(2S)-3-(3,5-difluorophenyl)-2-methyl-1-pyridin-2-ylpropan-1-ol has a molecular weight of 772.88 g/mol, XLogP of 8.28, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;(2S)-3-(3,5-difluorophenyl)-2-methyl-1-pyridin-2-ylpropan-1-ol is sourced from PubChem (CID 159899115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).