2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]acetic acid

C21H19ClFN5O5 — CID 130300201

IUPAC2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]acetic acid
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)O)CC(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C21H19ClFN5O5/c22-14-6-3-4-12(19(14)23)8-25-16(29)9-27(11-18(31)32)17(30)10-28-15-7-2-1-5-13(15)20(26-28)21(24)33/h1-7H,8-11H2,(H2,24,33)(H,25,29)(H,31,32)
InChIKeyQCUDFGPVHIUQHW-UHFFFAOYSA-N
MW475.86 g/mol
LogP1.16
Rot. Bonds9

About 2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]acetic acid

2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]acetic acid (PubChem CID 130300201) has the molecular formula C21H19ClFN5O5 and a molecular weight of 475.86 g/mol. Its IUPAC name is 2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]acetic acid
PubChem CID130300201
Molecular FormulaC21H19ClFN5O5
Molecular Weight475.86 g/mol
Exact Mass475.11
IUPAC Name2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]acetic acid
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)O)CC(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C21H19ClFN5O5/c22-14-6-3-4-12(19(14)23)8-25-16(29)9-27(11-18(31)32)17(30)10-28-15-7-2-1-5-13(15)20(26-28)21(24)33/h1-7H,8-11H2,(H2,24,33)(H,25,29)(H,31,32)
InChIKeyQCUDFGPVHIUQHW-UHFFFAOYSA-N
XLogP1.16
TPSA147.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.86
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]acetic acid (CID 130300201) is 2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]acetic acid is NC(=O)c1nn(CC(=O)N(CC(=O)O)CC(=O)NCc2cccc(Cl)c2F)c2ccccc12.
What is the InChIKey of 2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]acetic acid?
The InChIKey is QCUDFGPVHIUQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O5/c22-14-6-3-4-12(19(14)23)8-25-16(29)9-27(11-18(31)32)17(30)10-28-15-7-2-1-5-13(15)20(26-28)21(24)33/h1-7H,8-11H2,(H2,24,33)(H,25,29)(H,31,32).
What are the key properties of 2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]acetic acid?
2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]acetic acid has a molecular weight of 475.86 g/mol, XLogP of 1.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 130300201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).