4-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-5-chloro-1H-pyridazin-6-one

C20H17ClF6N6O — CID 138471777

About 4-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-5-chloro-1H-pyridazin-6-one

4-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-5-chloro-1H-pyridazin-6-one (PubChem CID 138471777) has the molecular formula C20H17ClF6N6O and a molecular weight of 506.84 g/mol. Its IUPAC name is 4-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-5-chloro-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-5-chloro-1H-pyridazin-6-one
• PubChem CID: 138471777
• Molecular Formula: C20H17ClF6N6O
• Molecular Weight: 506.84 g/mol
• Exact Mass: 506.11
• IUPAC Name: 4-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-5-chloro-1H-pyridazin-6-one
• SMILES: N[C@@H](c1nn(Cc2ccccc2C(F)(F)F)c2c1CN(c1cn[nH]c(=O)c1Cl)CC2)C(F)(F)F
• InChI: InChI=1S/C20H17ClF6N6O/c21-15-14(7-29-30-18(15)34)32-6-5-13-11(9-32)16(17(28)20(25,26)27)31-33(13)8-10-3-1-2-4-12(10)19(22,23)24/h1-4,7,17H,5-6,8-9,28H2,(H,30,34)/t17-/m0/s1
• InChIKey: MUFHRNZHPIWXHF-KRWDZBQOSA-N
• XLogP: 3.81
• TPSA: 92.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.84
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-5-chloro-1H-pyridazin-6-one?

The IUPAC name of 4-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-5-chloro-1H-pyridazin-6-one (CID 138471777) is 4-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-5-chloro-1H-pyridazin-6-one.

What is the SMILES notation for 4-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-5-chloro-1H-pyridazin-6-one?

The canonical SMILES for 4-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-5-chloro-1H-pyridazin-6-one is N[C@@H](c1nn(Cc2ccccc2C(F)(F)F)c2c1CN(c1cn[nH]c(=O)c1Cl)CC2)C(F)(F)F.

What is the InChIKey of 4-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-5-chloro-1H-pyridazin-6-one?

The InChIKey is MUFHRNZHPIWXHF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17ClF6N6O/c21-15-14(7-29-30-18(15)34)32-6-5-13-11(9-32)16(17(28)20(25,26)27)31-33(13)8-10-3-1-2-4-12(10)19(22,23)24/h1-4,7,17H,5-6,8-9,28H2,(H,30,34)/t17-/m0/s1.

What are the key properties of 4-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-5-chloro-1H-pyridazin-6-one?

4-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-5-chloro-1H-pyridazin-6-one has a molecular weight of 506.84 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-5-chloro-1H-pyridazin-6-one is sourced from PubChem (CID 138471777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).