1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide

C22H23ClFN5O3 — CID 130299902

IUPAC1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIInChI=1S/C22H23ClFN5O3/c1-13(2)28(11-18(30)26-10-14-6-5-8-16(23)20(14)24)19(31)12-29-17-9-4-3-7-15(17)21(27-29)22(25)32/h3-9,13H,10-12H2,1-2H3,(H2,25,32)(H,26,30)
InChIKeyNUTIUXAIJIJYGQ-UHFFFAOYSA-N
MW459.91 g/mol
LogP2.48
Rot. Bonds8

About 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130299902) has the molecular formula C22H23ClFN5O3 and a molecular weight of 459.91 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130299902
Molecular FormulaC22H23ClFN5O3
Molecular Weight459.91 g/mol
Exact Mass459.15
IUPAC Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIInChI=1S/C22H23ClFN5O3/c1-13(2)28(11-18(30)26-10-14-6-5-8-16(23)20(14)24)19(31)12-29-17-9-4-3-7-15(17)21(27-29)22(25)32/h3-9,13H,10-12H2,1-2H3,(H2,25,32)(H,26,30)
InChIKeyNUTIUXAIJIJYGQ-UHFFFAOYSA-N
XLogP2.48
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide (CID 130299902) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide is CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21.
What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is NUTIUXAIJIJYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O3/c1-13(2)28(11-18(30)26-10-14-6-5-8-16(23)20(14)24)19(31)12-29-17-9-4-3-7-15(17)21(27-29)22(25)32/h3-9,13H,10-12H2,1-2H3,(H2,25,32)(H,26,30).
What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 459.91 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130299902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).