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

C25H26ClFN4O2 — CID 155883498

IUPACN-[[4-chloro-3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide
SMILESCCCC(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(C#CC4CC4)cn3)N2)c1F
InChIInChI=1S/C25H26ClFN4O2/c1-2-3-21(32)29-14-17-9-10-18(26)23(24(17)27)25-30-20(12-22(33)31-25)19-11-8-16(13-28-19)7-6-15-4-5-15/h8-11,13,15,20,25,30H,2-5,12,14H2,1H3,(H,29,32)(H,31,33)
InChIKeyARJZJJMFBWBTJY-UHFFFAOYSA-N
MW468.96 g/mol
LogP3.90
Rot. Bonds6

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

N-[[4-chloro-3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide (PubChem CID 155883498) has the molecular formula C25H26ClFN4O2 and a molecular weight of 468.96 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide
PubChem CID155883498
Molecular FormulaC25H26ClFN4O2
Molecular Weight468.96 g/mol
Exact Mass468.17
IUPAC NameN-[[4-chloro-3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide
SMILESCCCC(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(C#CC4CC4)cn3)N2)c1F
InChIInChI=1S/C25H26ClFN4O2/c1-2-3-21(32)29-14-17-9-10-18(26)23(24(17)27)25-30-20(12-22(33)31-25)19-11-8-16(13-28-19)7-6-15-4-5-15/h8-11,13,15,20,25,30H,2-5,12,14H2,1H3,(H,29,32)(H,31,33)
InChIKeyARJZJJMFBWBTJY-UHFFFAOYSA-N
XLogP3.90
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(carbamoylamino)-3-(2-chlorophenyl)-N-(2-pyridin-2-ylethyl)propanamide
CID 4884349
US10710967, Example 12
CID 155883239
US10710967, Example 162
CID 155883381
US10710967, Example 221
CID 155883438
US10710967, Example 255
CID 155883471
US10710967, Example 256
CID 155883472
US10710967, Example 281
CID 155883497
US10710967, Example 294
CID 155883509
US10710967, Example 295
CID 155883510
2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(2-pyridinyl)ethyl]acetamide
CID 16192304
4-chloro-3-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide
CID 10338536
US10710967, Example 9
CID 155883236

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide?
The IUPAC name of N-[[4-chloro-3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide (CID 155883498) is N-[[4-chloro-3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide?
The canonical SMILES for N-[[4-chloro-3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide is CCCC(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(C#CC4CC4)cn3)N2)c1F.
What is the InChIKey of N-[[4-chloro-3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide?
The InChIKey is ARJZJJMFBWBTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O2/c1-2-3-21(32)29-14-17-9-10-18(26)23(24(17)27)25-30-20(12-22(33)31-25)19-11-8-16(13-28-19)7-6-15-4-5-15/h8-11,13,15,20,25,30H,2-5,12,14H2,1H3,(H,29,32)(H,31,33).
What are the key properties of N-[[4-chloro-3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide?
N-[[4-chloro-3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide has a molecular weight of 468.96 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[4-[5-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide is sourced from PubChem (CID 155883498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).