1-N-[(2S)-3-(3,5-difluorophenyl)-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C37H36F3N3O3 — CID 59168016

IUPAC1-N-[(2S)-3-(3,5-difluorophenyl)-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(O)c2ccc(C#Cc3cccc(F)c3)cn2)c1
InChIInChI=1S/C37H36F3N3O3/c1-4-13-43(14-5-2)37(46)29-16-24(3)15-28(21-29)36(45)42-34(20-27-18-31(39)22-32(40)19-27)35(44)33-12-11-26(23-41-33)10-9-25-7-6-8-30(38)17-25/h6-8,11-12,15-19,21-23,34-35,44H,4-5,13-14,20H2,1-3H3,(H,42,45)/t34-,35?/m0/s1
InChIKeyDEZNIOVJOICOAK-SFCXHYMASA-N
MW627.71 g/mol
LogP6.54
Rot. Bonds11

About 1-N-[(2S)-3-(3,5-difluorophenyl)-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S)-3-(3,5-difluorophenyl)-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 59168016) has the molecular formula C37H36F3N3O3 and a molecular weight of 627.71 g/mol. Its IUPAC name is 1-N-[(2S)-3-(3,5-difluorophenyl)-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S)-3-(3,5-difluorophenyl)-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID59168016
Molecular FormulaC37H36F3N3O3
Molecular Weight627.71 g/mol
Exact Mass627.27
IUPAC Name1-N-[(2S)-3-(3,5-difluorophenyl)-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(O)c2ccc(C#Cc3cccc(F)c3)cn2)c1
InChIInChI=1S/C37H36F3N3O3/c1-4-13-43(14-5-2)37(46)29-16-24(3)15-28(21-29)36(45)42-34(20-27-18-31(39)22-32(40)19-27)35(44)33-12-11-26(23-41-33)10-9-25-7-6-8-30(38)17-25/h6-8,11-12,15-19,21-23,34-35,44H,4-5,13-14,20H2,1-3H3,(H,42,45)/t34-,35?/m0/s1
InChIKeyDEZNIOVJOICOAK-SFCXHYMASA-N
XLogP6.54
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.71
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S)-3-(3,5-difluorophenyl)-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S)-3-(3,5-difluorophenyl)-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 59168016) is 1-N-[(2S)-3-(3,5-difluorophenyl)-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S)-3-(3,5-difluorophenyl)-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S)-3-(3,5-difluorophenyl)-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(O)c2ccc(C#Cc3cccc(F)c3)cn2)c1.
What is the InChIKey of 1-N-[(2S)-3-(3,5-difluorophenyl)-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is DEZNIOVJOICOAK-SFCXHYMASA-N. The full InChI is InChI=1S/C37H36F3N3O3/c1-4-13-43(14-5-2)37(46)29-16-24(3)15-28(21-29)36(45)42-34(20-27-18-31(39)22-32(40)19-27)35(44)33-12-11-26(23-41-33)10-9-25-7-6-8-30(38)17-25/h6-8,11-12,15-19,21-23,34-35,44H,4-5,13-14,20H2,1-3H3,(H,42,45)/t34-,35?/m0/s1.
What are the key properties of 1-N-[(2S)-3-(3,5-difluorophenyl)-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S)-3-(3,5-difluorophenyl)-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 627.71 g/mol, XLogP of 6.54, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S)-3-(3,5-difluorophenyl)-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 59168016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).