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

C23H21ClFN5O5 — CID 130299522

IUPAC3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C23H21ClFN5O5/c24-16-3-1-2-13(20(16)25)9-27-18(31)10-29(14-5-6-14)19(32)11-30-17-7-4-12(23(34)35)8-15(17)21(28-30)22(26)33/h1-4,7-8,14H,5-6,9-11H2,(H2,26,33)(H,27,31)(H,34,35)
InChIKeyJUSJSSLVMBWWCF-UHFFFAOYSA-N
MW501.90 g/mol
LogP1.93
Rot. Bonds9

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

3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid (PubChem CID 130299522) has the molecular formula C23H21ClFN5O5 and a molecular weight of 501.90 g/mol. Its IUPAC name is 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid.

Molecular Properties

Compound Name3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid
PubChem CID130299522
Molecular FormulaC23H21ClFN5O5
Molecular Weight501.90 g/mol
Exact Mass501.12
IUPAC Name3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C23H21ClFN5O5/c24-16-3-1-2-13(20(16)25)9-27-18(31)10-29(14-5-6-14)19(32)11-30-17-7-4-12(23(34)35)8-15(17)21(28-30)22(26)33/h1-4,7-8,14H,5-6,9-11H2,(H2,26,33)(H,27,31)(H,34,35)
InChIKeyJUSJSSLVMBWWCF-UHFFFAOYSA-N
XLogP1.93
TPSA147.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.90
LogP ≤ 51.93
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]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid?
The IUPAC name of 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid (CID 130299522) is 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid.
What is the SMILES notation for 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid?
The canonical SMILES for 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid is NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C(=O)O)cc12.
What is the InChIKey of 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid?
The InChIKey is JUSJSSLVMBWWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O5/c24-16-3-1-2-13(20(16)25)9-27-18(31)10-29(14-5-6-14)19(32)11-30-17-7-4-12(23(34)35)8-15(17)21(28-30)22(26)33/h1-4,7-8,14H,5-6,9-11H2,(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]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid?
3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid has a molecular weight of 501.90 g/mol, XLogP of 1.93, 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]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylic acid is sourced from PubChem (CID 130299522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).