(5Z,8Z,11Z,14Z,17Z)-N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide

C38H49F3N6O3 — CID 86764505

IUPAC(5Z,8Z,11Z,14Z,17Z)-N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C38H49F3N6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(48)44-34-28-32(38(39,40)41)31(30-42-34)33-29-35(46-20-24-49-25-21-46)45-37(43-33)47-22-26-50-27-23-47/h3-4,6-7,9-10,12-13,15-16,28-30H,2,5,8,11,14,17-27H2,1H3,(H,42,44,48)/b4-3-,7-6-,10-9-,13-12-,16-15-
InChIKeyNWMUFBOEHKZDBP-JLNKQSITSA-N
MW694.84 g/mol
LogP8.09
Rot. Bonds17

About (5Z,8Z,11Z,14Z,17Z)-N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide

(5Z,8Z,11Z,14Z,17Z)-N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide (PubChem CID 86764505) has the molecular formula C38H49F3N6O3 and a molecular weight of 694.84 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z,17Z)-N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide.

Molecular Properties

Compound Name(5Z,8Z,11Z,14Z,17Z)-N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide
PubChem CID86764505
Molecular FormulaC38H49F3N6O3
Molecular Weight694.84 g/mol
Exact Mass694.38
IUPAC Name(5Z,8Z,11Z,14Z,17Z)-N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C38H49F3N6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(48)44-34-28-32(38(39,40)41)31(30-42-34)33-29-35(46-20-24-49-25-21-46)45-37(43-33)47-22-26-50-27-23-47/h3-4,6-7,9-10,12-13,15-16,28-30H,2,5,8,11,14,17-27H2,1H3,(H,42,44,48)/b4-3-,7-6-,10-9-,13-12-,16-15-
InChIKeyNWMUFBOEHKZDBP-JLNKQSITSA-N
XLogP8.09
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.84
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5Z,8Z,11Z,14Z,17Z)-N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,11Z,14Z,17Z)-N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide?
The IUPAC name of (5Z,8Z,11Z,14Z,17Z)-N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide (CID 86764505) is (5Z,8Z,11Z,14Z,17Z)-N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide.
What is the SMILES notation for (5Z,8Z,11Z,14Z,17Z)-N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide?
The canonical SMILES for (5Z,8Z,11Z,14Z,17Z)-N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1.
What is the InChIKey of (5Z,8Z,11Z,14Z,17Z)-N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide?
The InChIKey is NWMUFBOEHKZDBP-JLNKQSITSA-N. The full InChI is InChI=1S/C38H49F3N6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(48)44-34-28-32(38(39,40)41)31(30-42-34)33-29-35(46-20-24-49-25-21-46)45-37(43-33)47-22-26-50-27-23-47/h3-4,6-7,9-10,12-13,15-16,28-30H,2,5,8,11,14,17-27H2,1H3,(H,42,44,48)/b4-3-,7-6-,10-9-,13-12-,16-15-.
What are the key properties of (5Z,8Z,11Z,14Z,17Z)-N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide?
(5Z,8Z,11Z,14Z,17Z)-N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide has a molecular weight of 694.84 g/mol, XLogP of 8.09, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8Z,11Z,14Z,17Z)-N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide is sourced from PubChem (CID 86764505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).