4-(6-amino-5-chloropyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one

C17H17ClF3N5O — CID 138484092

IUPAC4-(6-amino-5-chloropyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one
SMILESNc1nncc(N2CCCN(Cc3ccccc3C(F)(F)F)C(=O)C2)c1Cl
InChIInChI=1S/C17H17ClF3N5O/c18-15-13(8-23-24-16(15)22)25-6-3-7-26(14(27)10-25)9-11-4-1-2-5-12(11)17(19,20)21/h1-2,4-5,8H,3,6-7,9-10H2,(H2,22,24)
InChIKeyFSTMIUNFMYRYJF-UHFFFAOYSA-N
MW399.80 g/mol
LogP2.97
Rot. Bonds3

About 4-(6-amino-5-chloropyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one

4-(6-amino-5-chloropyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one (PubChem CID 138484092) has the molecular formula C17H17ClF3N5O and a molecular weight of 399.80 g/mol. Its IUPAC name is 4-(6-amino-5-chloropyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(6-amino-5-chloropyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one
PubChem CID138484092
Molecular FormulaC17H17ClF3N5O
Molecular Weight399.80 g/mol
Exact Mass399.11
IUPAC Name4-(6-amino-5-chloropyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one
SMILESNc1nncc(N2CCCN(Cc3ccccc3C(F)(F)F)C(=O)C2)c1Cl
InChIInChI=1S/C17H17ClF3N5O/c18-15-13(8-23-24-16(15)22)25-6-3-7-26(14(27)10-25)9-11-4-1-2-5-12(11)17(19,20)21/h1-2,4-5,8H,3,6-7,9-10H2,(H2,22,24)
InChIKeyFSTMIUNFMYRYJF-UHFFFAOYSA-N
XLogP2.97
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(6-amino-5-chloropyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one with MolForge

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Related Compounds

5-chloro-4-[4-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138472010
1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-2,4-dione
CID 79517938
1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione
CID 79515562
1-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 115101791
5-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 142546542
(3S)-3-morpholin-4-yl-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one
CID 95990939
5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1H-pyridazin-6-one
CID 166929570
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
3-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-amine
CID 150423324
1-[[2-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]methyl]pyrrolidin-2-one
CID 86979298
(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxamide
CID 95146043
5-chloro-4-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138483813

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-5-chloropyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one?
The IUPAC name of 4-(6-amino-5-chloropyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one (CID 138484092) is 4-(6-amino-5-chloropyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-(6-amino-5-chloropyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-(6-amino-5-chloropyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one is Nc1nncc(N2CCCN(Cc3ccccc3C(F)(F)F)C(=O)C2)c1Cl.
What is the InChIKey of 4-(6-amino-5-chloropyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one?
The InChIKey is FSTMIUNFMYRYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N5O/c18-15-13(8-23-24-16(15)22)25-6-3-7-26(14(27)10-25)9-11-4-1-2-5-12(11)17(19,20)21/h1-2,4-5,8H,3,6-7,9-10H2,(H2,22,24).
What are the key properties of 4-(6-amino-5-chloropyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one?
4-(6-amino-5-chloropyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one has a molecular weight of 399.80 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-5-chloropyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 138484092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).