N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

C19H27FN4O2 — CID 74540860

IUPACN-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCCN(CC(=O)NCc1ccc(F)cc1)C(=O)C1NNC2CCCCC21
InChIInChI=1S/C19H27FN4O2/c1-2-24(12-17(25)21-11-13-7-9-14(20)10-8-13)19(26)18-15-5-3-4-6-16(15)22-23-18/h7-10,15-16,18,22-23H,2-6,11-12H2,1H3,(H,21,25)
InChIKeyIKAAQBSBAQLUTG-UHFFFAOYSA-N
MW362.45 g/mol
LogP1.33
Rot. Bonds6

About N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 74540860) has the molecular formula C19H27FN4O2 and a molecular weight of 362.45 g/mol. Its IUPAC name is N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID74540860
Molecular FormulaC19H27FN4O2
Molecular Weight362.45 g/mol
Exact Mass362.21
IUPAC NameN-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCCN(CC(=O)NCc1ccc(F)cc1)C(=O)C1NNC2CCCCC21
InChIInChI=1S/C19H27FN4O2/c1-2-24(12-17(25)21-11-13-7-9-14(20)10-8-13)19(26)18-15-5-3-4-6-16(15)22-23-18/h7-10,15-16,18,22-23H,2-6,11-12H2,1H3,(H,21,25)
InChIKeyIKAAQBSBAQLUTG-UHFFFAOYSA-N
XLogP1.33
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The IUPAC name of N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 74540860) is N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The canonical SMILES for N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is CCN(CC(=O)NCc1ccc(F)cc1)C(=O)C1NNC2CCCCC21.
What is the InChIKey of N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is IKAAQBSBAQLUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O2/c1-2-24(12-17(25)21-11-13-7-9-14(20)10-8-13)19(26)18-15-5-3-4-6-16(15)22-23-18/h7-10,15-16,18,22-23H,2-6,11-12H2,1H3,(H,21,25).
What are the key properties of N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 362.45 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 74540860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).