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

C23H23ClFN5O5 — CID 134192393

IUPAC3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]butanoic acid
SMILESCC(CC(=O)O)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIInChI=1S/C23H23ClFN5O5/c1-13(9-20(33)34)29(11-18(31)27-10-14-5-4-7-16(24)21(14)25)19(32)12-30-17-8-3-2-6-15(17)22(28-30)23(26)35/h2-8,13H,9-12H2,1H3,(H2,26,35)(H,27,31)(H,33,34)
InChIKeyMBVOJEKZRNWCIF-UHFFFAOYSA-N
MW503.92 g/mol
LogP1.94
Rot. Bonds10

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

3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]butanoic acid (PubChem CID 134192393) has the molecular formula C23H23ClFN5O5 and a molecular weight of 503.92 g/mol. Its IUPAC name is 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]butanoic acid
PubChem CID134192393
Molecular FormulaC23H23ClFN5O5
Molecular Weight503.92 g/mol
Exact Mass503.14
IUPAC Name3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]butanoic acid
SMILESCC(CC(=O)O)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIInChI=1S/C23H23ClFN5O5/c1-13(9-20(33)34)29(11-18(31)27-10-14-5-4-7-16(24)21(14)25)19(32)12-30-17-8-3-2-6-15(17)22(28-30)23(26)35/h2-8,13H,9-12H2,1H3,(H2,26,35)(H,27,31)(H,33,34)
InChIKeyMBVOJEKZRNWCIF-UHFFFAOYSA-N
XLogP1.94
TPSA147.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.92
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]butanoic acid?
The IUPAC name of 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]butanoic acid (CID 134192393) is 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]butanoic acid is CC(CC(=O)O)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21.
What is the InChIKey of 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]butanoic acid?
The InChIKey is MBVOJEKZRNWCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O5/c1-13(9-20(33)34)29(11-18(31)27-10-14-5-4-7-16(24)21(14)25)19(32)12-30-17-8-3-2-6-15(17)22(28-30)23(26)35/h2-8,13H,9-12H2,1H3,(H2,26,35)(H,27,31)(H,33,34).
What are the key properties of 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]butanoic acid?
3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]butanoic acid has a molecular weight of 503.92 g/mol, XLogP of 1.94, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]butanoic acid is sourced from PubChem (CID 134192393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).