3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indazole-5-carboxamide

C32H33ClFN5O4 — CID 130299597

IUPAC3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indazole-5-carboxamide
SMILESCC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)NC(C)c3ccccc3)cc12
InChIInChI=1S/C32H33ClFN5O4/c1-19(2)38(17-28(41)35-16-24-11-8-12-26(33)30(24)34)29(42)18-39-27-14-13-23(15-25(27)31(37-39)21(4)40)32(43)36-20(3)22-9-6-5-7-10-22/h5-15,19-20H,16-18H2,1-4H3,(H,35,41)(H,36,43)
InChIKeyKQUABHXJNYSLLJ-UHFFFAOYSA-N
MW606.10 g/mol
LogP5.08
Rot. Bonds11

About 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indazole-5-carboxamide

3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indazole-5-carboxamide (PubChem CID 130299597) has the molecular formula C32H33ClFN5O4 and a molecular weight of 606.10 g/mol. Its IUPAC name is 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indazole-5-carboxamide.

Molecular Properties

Compound Name3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indazole-5-carboxamide
PubChem CID130299597
Molecular FormulaC32H33ClFN5O4
Molecular Weight606.10 g/mol
Exact Mass605.22
IUPAC Name3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indazole-5-carboxamide
SMILESCC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)NC(C)c3ccccc3)cc12
InChIInChI=1S/C32H33ClFN5O4/c1-19(2)38(17-28(41)35-16-24-11-8-12-26(33)30(24)34)29(42)18-39-27-14-13-23(15-25(27)31(37-39)21(4)40)32(43)36-20(3)22-9-6-5-7-10-22/h5-15,19-20H,16-18H2,1-4H3,(H,35,41)(H,36,43)
InChIKeyKQUABHXJNYSLLJ-UHFFFAOYSA-N
XLogP5.08
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.10
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indazole-5-carboxamide?
The IUPAC name of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indazole-5-carboxamide (CID 130299597) is 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indazole-5-carboxamide.
What is the SMILES notation for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indazole-5-carboxamide?
The canonical SMILES for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indazole-5-carboxamide is CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)NC(C)c3ccccc3)cc12.
What is the InChIKey of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indazole-5-carboxamide?
The InChIKey is KQUABHXJNYSLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN5O4/c1-19(2)38(17-28(41)35-16-24-11-8-12-26(33)30(24)34)29(42)18-39-27-14-13-23(15-25(27)31(37-39)21(4)40)32(43)36-20(3)22-9-6-5-7-10-22/h5-15,19-20H,16-18H2,1-4H3,(H,35,41)(H,36,43).
What are the key properties of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indazole-5-carboxamide?
3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indazole-5-carboxamide has a molecular weight of 606.10 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(1-phenylethyl)indazole-5-carboxamide is sourced from PubChem (CID 130299597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).