3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid

C23H23ClFN5O5 — CID 130300065

IUPAC3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid
SMILESCC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(=O)O)ccc21
InChIInChI=1S/C23H23ClFN5O5/c1-12(2)29(10-18(31)27-9-14-4-3-5-16(24)20(14)25)19(32)11-30-17-7-6-13(23(34)35)8-15(17)21(28-30)22(26)33/h3-8,12H,9-11H2,1-2H3,(H2,26,33)(H,27,31)(H,34,35)
InChIKeyAIWPVOQMGXYDSX-UHFFFAOYSA-N
MW503.92 g/mol
LogP2.18
Rot. Bonds9

About 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid

3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid (PubChem CID 130300065) has the molecular formula C23H23ClFN5O5 and a molecular weight of 503.92 g/mol. Its IUPAC name is 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid.

Molecular Properties

Compound Name3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid
PubChem CID130300065
Molecular FormulaC23H23ClFN5O5
Molecular Weight503.92 g/mol
Exact Mass503.14
IUPAC Name3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid
SMILESCC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(=O)O)ccc21
InChIInChI=1S/C23H23ClFN5O5/c1-12(2)29(10-18(31)27-9-14-4-3-5-16(24)20(14)25)19(32)11-30-17-7-6-13(23(34)35)8-15(17)21(28-30)22(26)33/h3-8,12H,9-11H2,1-2H3,(H2,26,33)(H,27,31)(H,34,35)
InChIKeyAIWPVOQMGXYDSX-UHFFFAOYSA-N
XLogP2.18
TPSA147.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.92
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid?
The IUPAC name of 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid (CID 130300065) is 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid.
What is the SMILES notation for 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid?
The canonical SMILES for 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid is CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(=O)O)ccc21.
What is the InChIKey of 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid?
The InChIKey is AIWPVOQMGXYDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O5/c1-12(2)29(10-18(31)27-9-14-4-3-5-16(24)20(14)25)19(32)11-30-17-7-6-13(23(34)35)8-15(17)21(28-30)22(26)33/h3-8,12H,9-11H2,1-2H3,(H2,26,33)(H,27,31)(H,34,35).
What are the key properties of 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid?
3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid has a molecular weight of 503.92 g/mol, XLogP of 2.18, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid is sourced from PubChem (CID 130300065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).