4-[(1R)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid

C27H21FN8O6 — CID 90918620

IUPAC4-[(1R)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(Nc3c(N)c(=O)c3=O)c2)n2ncnc2n1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H21FN8O6/c1-12(14-3-5-15(6-4-14)26(41)42)33-24(39)18-9-19(36-27(35-18)31-11-32-36)25(40)30-10-13-2-7-16(28)17(8-13)34-21-20(29)22(37)23(21)38/h2-9,11-12,34H,10,29H2,1H3,(H,30,40)(H,33,39)(H,41,42)/t12-/m1/s1
InChIKeyKMRNIQGUOAZLTB-GFCCVEGCSA-N
MW572.51 g/mol
LogP1.30
Rot. Bonds9

About 4-[(1R)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid

4-[(1R)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid (PubChem CID 90918620) has the molecular formula C27H21FN8O6 and a molecular weight of 572.51 g/mol. Its IUPAC name is 4-[(1R)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid
PubChem CID90918620
Molecular FormulaC27H21FN8O6
Molecular Weight572.51 g/mol
Exact Mass572.16
IUPAC Name4-[(1R)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(Nc3c(N)c(=O)c3=O)c2)n2ncnc2n1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H21FN8O6/c1-12(14-3-5-15(6-4-14)26(41)42)33-24(39)18-9-19(36-27(35-18)31-11-32-36)25(40)30-10-13-2-7-16(28)17(8-13)34-21-20(29)22(37)23(21)38/h2-9,11-12,34H,10,29H2,1H3,(H,30,40)(H,33,39)(H,41,42)/t12-/m1/s1
InChIKeyKMRNIQGUOAZLTB-GFCCVEGCSA-N
XLogP1.30
TPSA210.77 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.51
LogP ≤ 51.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[(1R)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1R)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid (CID 90918620) is 4-[(1R)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1R)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid is C[C@@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(Nc3c(N)c(=O)c3=O)c2)n2ncnc2n1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1R)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is KMRNIQGUOAZLTB-GFCCVEGCSA-N. The full InChI is InChI=1S/C27H21FN8O6/c1-12(14-3-5-15(6-4-14)26(41)42)33-24(39)18-9-19(36-27(35-18)31-11-32-36)25(40)30-10-13-2-7-16(28)17(8-13)34-21-20(29)22(37)23(21)38/h2-9,11-12,34H,10,29H2,1H3,(H,30,40)(H,33,39)(H,41,42)/t12-/m1/s1.
What are the key properties of 4-[(1R)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid?
4-[(1R)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 572.51 g/mol, XLogP of 1.30, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 90918620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).