N-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]butanamide

C26H27F3N4O2 — CID 155883497

IUPACN-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCCCC(=O)NCc1ccc(C(F)(F)F)c(C2NC(=O)CC(c3ccc(C#CC4CC4)cn3)N2)c1
InChIInChI=1S/C26H27F3N4O2/c1-2-3-23(34)31-15-18-8-10-20(26(27,28)29)19(12-18)25-32-22(13-24(35)33-25)21-11-9-17(14-30-21)7-6-16-4-5-16/h8-12,14,16,22,25,32H,2-5,13,15H2,1H3,(H,31,34)(H,33,35)
InChIKeyARNRBCDNWXBVDP-UHFFFAOYSA-N
MW484.52 g/mol
LogP4.13
Rot. Bonds6

About N-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]butanamide

N-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 155883497) has the molecular formula C26H27F3N4O2 and a molecular weight of 484.52 g/mol. Its IUPAC name is N-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound NameN-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID155883497
Molecular FormulaC26H27F3N4O2
Molecular Weight484.52 g/mol
Exact Mass484.21
IUPAC NameN-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCCCC(=O)NCc1ccc(C(F)(F)F)c(C2NC(=O)CC(c3ccc(C#CC4CC4)cn3)N2)c1
InChIInChI=1S/C26H27F3N4O2/c1-2-3-23(34)31-15-18-8-10-20(26(27,28)29)19(12-18)25-32-22(13-24(35)33-25)21-11-9-17(14-30-21)7-6-16-4-5-16/h8-12,14,16,22,25,32H,2-5,13,15H2,1H3,(H,31,34)(H,33,35)
InChIKeyARNRBCDNWXBVDP-UHFFFAOYSA-N
XLogP4.13
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]butanamide with MolForge

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Related Compounds

(3-{4-[Cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-phenyl-propyl)-urea
CID 10341289
4-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]-3-(trifluoromethyl)benzamide
CID 10385883
(4R)-4-(3,4-Difluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid [3-(3',4',5',6'-tetrahydro-2'H-[2,4']bipyridinyl-1'-yl)-propyl]-amide
CID 10576280
US10844044, Example 77
CID 146456531
US10710967, Example 12
CID 155883239
US10710967, Example 127
CID 155883349
US10710967, Example 162
CID 155883381
US10710967, Example 221
CID 155883438
US10710967, Example 255
CID 155883471
US10710967, Example 256
CID 155883472
US10710967, Example 282
CID 155883498
US10710967, Example 294
CID 155883509

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of N-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]butanamide (CID 155883497) is N-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for N-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for N-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]butanamide is CCCC(=O)NCc1ccc(C(F)(F)F)c(C2NC(=O)CC(c3ccc(C#CC4CC4)cn3)N2)c1.
What is the InChIKey of N-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is ARNRBCDNWXBVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O2/c1-2-3-23(34)31-15-18-8-10-20(26(27,28)29)19(12-18)25-32-22(13-24(35)33-25)21-11-9-17(14-30-21)7-6-16-4-5-16/h8-12,14,16,22,25,32H,2-5,13,15H2,1H3,(H,31,34)(H,33,35).
What are the key properties of N-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]butanamide?
N-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 484.52 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 155883497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).