1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(hydroxymethyl)indazole-3-carboxamide

C23H23ClFN5O4 — CID 130299914

IUPAC1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(hydroxymethyl)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(CO)cc12
InChIInChI=1S/C23H23ClFN5O4/c24-17-3-1-2-14(21(17)25)9-27-19(32)10-29(15-5-6-15)20(33)11-30-18-7-4-13(12-31)8-16(18)22(28-30)23(26)34/h1-4,7-8,15,31H,5-6,9-12H2,(H2,26,34)(H,27,32)
InChIKeyDVFKAYIISKAWHC-UHFFFAOYSA-N
MW487.92 g/mol
LogP1.73
Rot. Bonds9

About 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(hydroxymethyl)indazole-3-carboxamide

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(hydroxymethyl)indazole-3-carboxamide (PubChem CID 130299914) has the molecular formula C23H23ClFN5O4 and a molecular weight of 487.92 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(hydroxymethyl)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(hydroxymethyl)indazole-3-carboxamide
PubChem CID130299914
Molecular FormulaC23H23ClFN5O4
Molecular Weight487.92 g/mol
Exact Mass487.14
IUPAC Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(hydroxymethyl)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(CO)cc12
InChIInChI=1S/C23H23ClFN5O4/c24-17-3-1-2-14(21(17)25)9-27-19(32)10-29(15-5-6-15)20(33)11-30-18-7-4-13(12-31)8-16(18)22(28-30)23(26)34/h1-4,7-8,15,31H,5-6,9-12H2,(H2,26,34)(H,27,32)
InChIKeyDVFKAYIISKAWHC-UHFFFAOYSA-N
XLogP1.73
TPSA130.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(hydroxymethyl)indazole-3-carboxamide?
The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(hydroxymethyl)indazole-3-carboxamide (CID 130299914) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(hydroxymethyl)indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(hydroxymethyl)indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(hydroxymethyl)indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(CO)cc12.
What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(hydroxymethyl)indazole-3-carboxamide?
The InChIKey is DVFKAYIISKAWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O4/c24-17-3-1-2-14(21(17)25)9-27-19(32)10-29(15-5-6-15)20(33)11-30-18-7-4-13(12-31)8-16(18)22(28-30)23(26)34/h1-4,7-8,15,31H,5-6,9-12H2,(H2,26,34)(H,27,32).
What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(hydroxymethyl)indazole-3-carboxamide?
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(hydroxymethyl)indazole-3-carboxamide has a molecular weight of 487.92 g/mol, XLogP of 1.73, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(hydroxymethyl)indazole-3-carboxamide is sourced from PubChem (CID 130299914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).