2-methyl-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]propanamide

C21H28F3N5O2 — CID 145453055

IUPAC2-methyl-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]propanamide
SMILESCC(C)C(=O)Nc1ccccc1C1CNC2C3NNCC3C(=O)N(CC(F)(F)F)C2C1
InChIInChI=1S/C21H28F3N5O2/c1-11(2)19(30)27-15-6-4-3-5-13(15)12-7-16-18(25-8-12)17-14(9-26-28-17)20(31)29(16)10-21(22,23)24/h3-6,11-12,14,16-18,25-26,28H,7-10H2,1-2H3,(H,27,30)
InChIKeyLRXCVUCZZWXCFS-UHFFFAOYSA-N
MW439.48 g/mol
LogP1.59
Rot. Bonds4

About 2-methyl-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]propanamide

2-methyl-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]propanamide (PubChem CID 145453055) has the molecular formula C21H28F3N5O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-methyl-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]propanamide.

Molecular Properties

Compound Name2-methyl-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]propanamide
PubChem CID145453055
Molecular FormulaC21H28F3N5O2
Molecular Weight439.48 g/mol
Exact Mass439.22
IUPAC Name2-methyl-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]propanamide
SMILESCC(C)C(=O)Nc1ccccc1C1CNC2C3NNCC3C(=O)N(CC(F)(F)F)C2C1
InChIInChI=1S/C21H28F3N5O2/c1-11(2)19(30)27-15-6-4-3-5-13(15)12-7-16-18(25-8-12)17-14(9-26-28-17)20(31)29(16)10-21(22,23)24/h3-6,11-12,14,16-18,25-26,28H,7-10H2,1-2H3,(H,27,30)
InChIKeyLRXCVUCZZWXCFS-UHFFFAOYSA-N
XLogP1.59
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-methyl-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]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-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]propanamide?
The IUPAC name of 2-methyl-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]propanamide (CID 145453055) is 2-methyl-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]propanamide.
What is the SMILES notation for 2-methyl-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]propanamide?
The canonical SMILES for 2-methyl-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]propanamide is CC(C)C(=O)Nc1ccccc1C1CNC2C3NNCC3C(=O)N(CC(F)(F)F)C2C1.
What is the InChIKey of 2-methyl-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]propanamide?
The InChIKey is LRXCVUCZZWXCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5O2/c1-11(2)19(30)27-15-6-4-3-5-13(15)12-7-16-18(25-8-12)17-14(9-26-28-17)20(31)29(16)10-21(22,23)24/h3-6,11-12,14,16-18,25-26,28H,7-10H2,1-2H3,(H,27,30).
What are the key properties of 2-methyl-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]propanamide?
2-methyl-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]propanamide has a molecular weight of 439.48 g/mol, XLogP of 1.59, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-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]propanamide is sourced from PubChem (CID 145453055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).