[3-[[3-[[2-chloro-5-(methylcarbamoyl)pyrimidin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-5-(trifluoromethyl)phenyl]carbamic acid

C26H24ClF3N8O5 — CID 174225955

About [3-[[3-[[2-chloro-5-(methylcarbamoyl)pyrimidin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-5-(trifluoromethyl)phenyl]carbamic acid

[3-[[3-[[2-chloro-5-(methylcarbamoyl)pyrimidin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-5-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 174225955) has the molecular formula C26H24ClF3N8O5 and a molecular weight of 620.98 g/mol. Its IUPAC name is [3-[[3-[[2-chloro-5-(methylcarbamoyl)pyrimidin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-5-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[[3-[[2-chloro-5-(methylcarbamoyl)pyrimidin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-5-(trifluoromethyl)phenyl]carbamic acid
• PubChem CID: 174225955
• Molecular Formula: C26H24ClF3N8O5
• Molecular Weight: 620.98 g/mol
• Exact Mass: 620.15
• IUPAC Name: [3-[[3-[[2-chloro-5-(methylcarbamoyl)pyrimidin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-5-(trifluoromethyl)phenyl]carbamic acid
• SMILES: CNC(=O)c1cnc(Cl)nc1Nc1cc(COCc2cc(NC(=O)O)cc(C(F)(F)F)c2)cc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C26H24ClF3N8O5/c1-31-23(39)18-9-32-24(27)36-22(18)35-19-7-14(6-17(20(19)42-3)21-33-12-38(2)37-21)11-43-10-13-4-15(26(28,29)30)8-16(5-13)34-25(40)41/h4-9,12,34H,10-11H2,1-3H3,(H,31,39)(H,40,41)(H,32,35,36)
• InChIKey: ZKRDVBGRBJUAMI-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 165.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.98
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[2-chloro-5-(methylcarbamoyl)pyrimidin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-5-(trifluoromethyl)phenyl]carbamic acid?

The IUPAC name of [3-[[3-[[2-chloro-5-(methylcarbamoyl)pyrimidin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-5-(trifluoromethyl)phenyl]carbamic acid (CID 174225955) is [3-[[3-[[2-chloro-5-(methylcarbamoyl)pyrimidin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-5-(trifluoromethyl)phenyl]carbamic acid.

What is the SMILES notation for [3-[[3-[[2-chloro-5-(methylcarbamoyl)pyrimidin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-5-(trifluoromethyl)phenyl]carbamic acid?

The canonical SMILES for [3-[[3-[[2-chloro-5-(methylcarbamoyl)pyrimidin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-5-(trifluoromethyl)phenyl]carbamic acid is CNC(=O)c1cnc(Cl)nc1Nc1cc(COCc2cc(NC(=O)O)cc(C(F)(F)F)c2)cc(-c2ncn(C)n2)c1OC.

What is the InChIKey of [3-[[3-[[2-chloro-5-(methylcarbamoyl)pyrimidin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-5-(trifluoromethyl)phenyl]carbamic acid?

The InChIKey is ZKRDVBGRBJUAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N8O5/c1-31-23(39)18-9-32-24(27)36-22(18)35-19-7-14(6-17(20(19)42-3)21-33-12-38(2)37-21)11-43-10-13-4-15(26(28,29)30)8-16(5-13)34-25(40)41/h4-9,12,34H,10-11H2,1-3H3,(H,31,39)(H,40,41)(H,32,35,36).

What are the key properties of [3-[[3-[[2-chloro-5-(methylcarbamoyl)pyrimidin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-5-(trifluoromethyl)phenyl]carbamic acid?

[3-[[3-[[2-chloro-5-(methylcarbamoyl)pyrimidin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-5-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 620.98 g/mol, XLogP of 4.86, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[[2-chloro-5-(methylcarbamoyl)pyrimidin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-5-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 174225955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).