N-[3-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

C33H28ClF4N9O4 — CID 153427159

About N-[3-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

N-[3-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (PubChem CID 153427159) has the molecular formula C33H28ClF4N9O4 and a molecular weight of 726.09 g/mol. Its IUPAC name is N-[3-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• PubChem CID: 153427159
• Molecular Formula: C33H28ClF4N9O4
• Molecular Weight: 726.09 g/mol
• Exact Mass: 725.19
• IUPAC Name: N-[3-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• SMILES: O=C(CO)C1=C(COCc2cn(CCCNC(=O)c3ccc(C4(C(F)(F)F)N=N4)cc3)nn2)NC(c2ccncc2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C33H28ClF4N9O4/c34-25-14-22(35)6-7-24(25)29-28(27(49)16-48)26(41-30(42-29)19-8-11-39-12-9-19)18-51-17-23-15-47(46-43-23)13-1-10-40-31(50)20-2-4-21(5-3-20)32(44-45-32)33(36,37)38/h2-9,11-12,14-15,29,48H,1,10,13,16-18H2,(H,40,50)(H,41,42)
• InChIKey: RGOZJMXOZGTCFY-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 168.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.09
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The IUPAC name of N-[3-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (CID 153427159) is N-[3-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

What is the SMILES notation for N-[3-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The canonical SMILES for N-[3-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is O=C(CO)C1=C(COCc2cn(CCCNC(=O)c3ccc(C4(C(F)(F)F)N=N4)cc3)nn2)NC(c2ccncc2)=NC1c1ccc(F)cc1Cl.

What is the InChIKey of N-[3-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The InChIKey is RGOZJMXOZGTCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClF4N9O4/c34-25-14-22(35)6-7-24(25)29-28(27(49)16-48)26(41-30(42-29)19-8-11-39-12-9-19)18-51-17-23-15-47(46-43-23)13-1-10-40-31(50)20-2-4-21(5-3-20)32(44-45-32)33(36,37)38/h2-9,11-12,14-15,29,48H,1,10,13,16-18H2,(H,40,50)(H,41,42).

What are the key properties of N-[3-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

N-[3-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide has a molecular weight of 726.09 g/mol, XLogP of 4.59, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]propyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is sourced from PubChem (CID 153427159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).