N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c][1,5]naphthyridin-7-yl]phenyl]butanamide

C21H28F3N5O2 — CID 145453053

IUPACN-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c][1,5]naphthyridin-7-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccccc1C1CNC2C3NNCC3C(=O)N(CC(F)(F)F)C2C1
InChIInChI=1S/C21H28F3N5O2/c1-2-5-17(30)27-15-7-4-3-6-13(15)12-8-16-19(25-9-12)18-14(10-26-28-18)20(31)29(16)11-21(22,23)24/h3-4,6-7,12,14,16,18-19,25-26,28H,2,5,8-11H2,1H3,(H,27,30)
InChIKeyIVCVTBVVCJNHCF-UHFFFAOYSA-N
MW439.48 g/mol
LogP1.74
Rot. Bonds5

About N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c][1,5]naphthyridin-7-yl]phenyl]butanamide

N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c][1,5]naphthyridin-7-yl]phenyl]butanamide (PubChem CID 145453053) has the molecular formula C21H28F3N5O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c][1,5]naphthyridin-7-yl]phenyl]butanamide.

Molecular Properties

Compound NameN-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c][1,5]naphthyridin-7-yl]phenyl]butanamide
PubChem CID145453053
Molecular FormulaC21H28F3N5O2
Molecular Weight439.48 g/mol
Exact Mass439.22
IUPAC NameN-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c][1,5]naphthyridin-7-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccccc1C1CNC2C3NNCC3C(=O)N(CC(F)(F)F)C2C1
InChIInChI=1S/C21H28F3N5O2/c1-2-5-17(30)27-15-7-4-3-6-13(15)12-8-16-19(25-9-12)18-14(10-26-28-18)20(31)29(16)11-21(22,23)24/h3-4,6-7,12,14,16,18-19,25-26,28H,2,5,8-11H2,1H3,(H,27,30)
InChIKeyIVCVTBVVCJNHCF-UHFFFAOYSA-N
XLogP1.74
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c][1,5]naphthyridin-7-yl]phenyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c][1,5]naphthyridin-7-yl]phenyl]butanamide?
The IUPAC name of N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c][1,5]naphthyridin-7-yl]phenyl]butanamide (CID 145453053) is N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c][1,5]naphthyridin-7-yl]phenyl]butanamide.
What is the SMILES notation for N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c][1,5]naphthyridin-7-yl]phenyl]butanamide?
The canonical SMILES for N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c][1,5]naphthyridin-7-yl]phenyl]butanamide is CCCC(=O)Nc1ccccc1C1CNC2C3NNCC3C(=O)N(CC(F)(F)F)C2C1.
What is the InChIKey of N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c][1,5]naphthyridin-7-yl]phenyl]butanamide?
The InChIKey is IVCVTBVVCJNHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5O2/c1-2-5-17(30)27-15-7-4-3-6-13(15)12-8-16-19(25-9-12)18-14(10-26-28-18)20(31)29(16)11-21(22,23)24/h3-4,6-7,12,14,16,18-19,25-26,28H,2,5,8-11H2,1H3,(H,27,30).
What are the key properties of N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c][1,5]naphthyridin-7-yl]phenyl]butanamide?
N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c][1,5]naphthyridin-7-yl]phenyl]butanamide has a molecular weight of 439.48 g/mol, XLogP of 1.74, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c][1,5]naphthyridin-7-yl]phenyl]butanamide is sourced from PubChem (CID 145453053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).