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

C29H25FN8O6 — CID 90736472

IUPAC4-[(1S)-1-[[2-amino-7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(CNc3c(N)c(=O)c3=O)c2)n2nc(N)cc2n1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C29H25FN8O6/c1-13(15-3-5-16(6-4-15)29(43)44)35-27(41)19-9-20(38-22(36-19)10-21(31)37-38)28(42)34-11-14-2-7-18(30)17(8-14)12-33-24-23(32)25(39)26(24)40/h2-10,13,33H,11-12,32H2,1H3,(H2,31,37)(H,34,42)(H,35,41)(H,43,44)/t13-/m0/s1
InChIKeyVAXWRLRYGBPCEG-ZDUSSCGKSA-N
MW600.57 g/mol
LogP1.36
Rot. Bonds10

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

4-[(1S)-1-[[2-amino-7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid (PubChem CID 90736472) has the molecular formula C29H25FN8O6 and a molecular weight of 600.57 g/mol. Its IUPAC name is 4-[(1S)-1-[[2-amino-7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[2-amino-7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid
PubChem CID90736472
Molecular FormulaC29H25FN8O6
Molecular Weight600.57 g/mol
Exact Mass600.19
IUPAC Name4-[(1S)-1-[[2-amino-7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(CNc3c(N)c(=O)c3=O)c2)n2nc(N)cc2n1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C29H25FN8O6/c1-13(15-3-5-16(6-4-15)29(43)44)35-27(41)19-9-20(38-22(36-19)10-21(31)37-38)28(42)34-11-14-2-7-18(30)17(8-14)12-33-24-23(32)25(39)26(24)40/h2-10,13,33H,11-12,32H2,1H3,(H2,31,37)(H,34,42)(H,35,41)(H,43,44)/t13-/m0/s1
InChIKeyVAXWRLRYGBPCEG-ZDUSSCGKSA-N
XLogP1.36
TPSA223.90 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.57
LogP ≤ 51.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[(1S)-1-[[2-amino-7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[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-[(1S)-1-[[2-amino-7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[2-amino-7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid (CID 90736472) is 4-[(1S)-1-[[2-amino-7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[2-amino-7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[2-amino-7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(CNc3c(N)c(=O)c3=O)c2)n2nc(N)cc2n1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[2-amino-7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is VAXWRLRYGBPCEG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C29H25FN8O6/c1-13(15-3-5-16(6-4-15)29(43)44)35-27(41)19-9-20(38-22(36-19)10-21(31)37-38)28(42)34-11-14-2-7-18(30)17(8-14)12-33-24-23(32)25(39)26(24)40/h2-10,13,33H,11-12,32H2,1H3,(H2,31,37)(H,34,42)(H,35,41)(H,43,44)/t13-/m0/s1.
What are the key properties of 4-[(1S)-1-[[2-amino-7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[2-amino-7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 600.57 g/mol, XLogP of 1.36, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[2-amino-7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 90736472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).