N-[5-[6-ethoxy-5-(3-fluorooxolan-3-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide

C54H54F4N6O7 — CID 157400767

IUPACN-[5-[6-ethoxy-5-(3-fluorooxolan-3-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide
SMILESC#CC(C)(C)c1cc(C(=O)Nc2ccc(C)c(-c3cnc(OCC)c(C4(O)CCOC4)c3)c2)ccn1.CCOc1ncc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cc1C1(F)CCOC1
InChIInChI=1S/C29H31N3O4.C25H23F4N3O3/c1-6-28(4,5)25-15-20(10-12-30-25)26(33)32-22-9-8-19(3)23(16-22)21-14-24(27(31-17-21)36-7-2)29(34)11-13-35-18-29;1-3-35-23-21(24(26)7-8-34-14-24)10-17(12-31-23)20-11-19(13-30-15(20)2)32-22(33)16-5-4-6-18(9-16)25(27,28)29/h1,8-10,12,14-17,34H,7,11,13,18H2,2-5H3,(H,32,33);4-6,9-13H,3,7-8,14H2,1-2H3,(H,32,33)
InChIKeyBNDAILQMYSQBDN-UHFFFAOYSA-N
MW975.05 g/mol
LogP10.33
Rot. Bonds13

About N-[5-[6-ethoxy-5-(3-fluorooxolan-3-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide

N-[5-[6-ethoxy-5-(3-fluorooxolan-3-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide (PubChem CID 157400767) has the molecular formula C54H54F4N6O7 and a molecular weight of 975.05 g/mol. Its IUPAC name is N-[5-[6-ethoxy-5-(3-fluorooxolan-3-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[6-ethoxy-5-(3-fluorooxolan-3-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide
PubChem CID157400767
Molecular FormulaC54H54F4N6O7
Molecular Weight975.05 g/mol
Exact Mass974.40
IUPAC NameN-[5-[6-ethoxy-5-(3-fluorooxolan-3-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide
SMILESC#CC(C)(C)c1cc(C(=O)Nc2ccc(C)c(-c3cnc(OCC)c(C4(O)CCOC4)c3)c2)ccn1.CCOc1ncc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cc1C1(F)CCOC1
InChIInChI=1S/C29H31N3O4.C25H23F4N3O3/c1-6-28(4,5)25-15-20(10-12-30-25)26(33)32-22-9-8-19(3)23(16-22)21-14-24(27(31-17-21)36-7-2)29(34)11-13-35-18-29;1-3-35-23-21(24(26)7-8-34-14-24)10-17(12-31-23)20-11-19(13-30-15(20)2)32-22(33)16-5-4-6-18(9-16)25(27,28)29/h1,8-10,12,14-17,34H,7,11,13,18H2,2-5H3,(H,32,33);4-6,9-13H,3,7-8,14H2,1-2H3,(H,32,33)
InChIKeyBNDAILQMYSQBDN-UHFFFAOYSA-N
XLogP10.33
TPSA166.91 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.05
LogP ≤ 510.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[5-[6-ethoxy-5-(3-fluorooxolan-3-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide with MolForge

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Related Compounds

US10167279, Example 124
CID 134609397
US10167279, Example 13
CID 134609423
US10167279, Example 295
CID 134609575
US10167279, Example 123
CID 134609600
US10167279, Example 118
CID 134609612
US10167279, Example 35
CID 134609647
US10167279, Example 36
CID 134609388
US10167279, Example 294
CID 134609500
US10167279, Example 147
CID 134609624
US10167279, Example 296
CID 134609670
US10167279, Example 293
CID 134609678
2-(2-cyanopropan-2-yl)-N-[3-[6-[(2R)-2-hydroxypropoxy]-5-[2-[[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]methyl]morpholin-4-yl]-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
CID 130425624

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-ethoxy-5-(3-fluorooxolan-3-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide?
The IUPAC name of N-[5-[6-ethoxy-5-(3-fluorooxolan-3-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide (CID 157400767) is N-[5-[6-ethoxy-5-(3-fluorooxolan-3-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-[5-[6-ethoxy-5-(3-fluorooxolan-3-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[5-[6-ethoxy-5-(3-fluorooxolan-3-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide is C#CC(C)(C)c1cc(C(=O)Nc2ccc(C)c(-c3cnc(OCC)c(C4(O)CCOC4)c3)c2)ccn1.CCOc1ncc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cc1C1(F)CCOC1.
What is the InChIKey of N-[5-[6-ethoxy-5-(3-fluorooxolan-3-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide?
The InChIKey is BNDAILQMYSQBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4.C25H23F4N3O3/c1-6-28(4,5)25-15-20(10-12-30-25)26(33)32-22-9-8-19(3)23(16-22)21-14-24(27(31-17-21)36-7-2)29(34)11-13-35-18-29;1-3-35-23-21(24(26)7-8-34-14-24)10-17(12-31-23)20-11-19(13-30-15(20)2)32-22(33)16-5-4-6-18(9-16)25(27,28)29/h1,8-10,12,14-17,34H,7,11,13,18H2,2-5H3,(H,32,33);4-6,9-13H,3,7-8,14H2,1-2H3,(H,32,33).
What are the key properties of N-[5-[6-ethoxy-5-(3-fluorooxolan-3-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide?
N-[5-[6-ethoxy-5-(3-fluorooxolan-3-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide has a molecular weight of 975.05 g/mol, XLogP of 10.33, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-ethoxy-5-(3-fluorooxolan-3-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 157400767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).