4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid

C29H24FN9O7 — CID 90693555

About 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid

4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid (PubChem CID 90693555) has the molecular formula C29H24FN9O7 and a molecular weight of 629.57 g/mol. Its IUPAC name is 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid
• PubChem CID: 90693555
• Molecular Formula: C29H24FN9O7
• Molecular Weight: 629.57 g/mol
• Exact Mass: 629.18
• IUPAC Name: 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid
• SMILES: Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(CNc4c(N)c(=O)c4=O)c3)n3nnc(C(N)=O)c3n2)ccc1C(=O)O
• InChI: InChI=1S/C29H24FN9O7/c1-12-6-13(2-4-16(12)29(45)46)9-34-27(43)18-8-19(39-26(36-18)22(25(32)42)37-38-39)28(44)35-10-14-3-5-17(30)15(7-14)11-33-21-20(31)23(40)24(21)41/h2-8,33H,9-11,31H2,1H3,(H2,32,42)(H,34,43)(H,35,44)(H,45,46)
• InChIKey: OBIJGNPSEGJECY-UHFFFAOYSA-N
• XLogP: 0.02
• TPSA: 253.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	629.57
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid?

The IUPAC name of 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid (CID 90693555) is 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid.

What is the SMILES notation for 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid?

The canonical SMILES for 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid is Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(CNc4c(N)c(=O)c4=O)c3)n3nnc(C(N)=O)c3n2)ccc1C(=O)O.

What is the InChIKey of 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid?

The InChIKey is OBIJGNPSEGJECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN9O7/c1-12-6-13(2-4-16(12)29(45)46)9-34-27(43)18-8-19(39-26(36-18)22(25(32)42)37-38-39)28(44)35-10-14-3-5-17(30)15(7-14)11-33-21-20(31)23(40)24(21)41/h2-8,33H,9-11,31H2,1H3,(H2,32,42)(H,34,43)(H,35,44)(H,45,46).

What are the key properties of 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid?

4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid has a molecular weight of 629.57 g/mol, XLogP of 0.02, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 90693555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).