4-chloro-5-[2-[2-(trifluoromethyl)cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one

C17H27ClF3N5O — CID 168818852

IUPAC4-chloro-5-[2-[2-(trifluoromethyl)cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one
SMILESO=C1NNCC(N2CCC3NN(C4CCCCC4C(F)(F)F)CC3C2)C1Cl
InChIInChI=1S/C17H27ClF3N5O/c18-15-14(7-22-23-16(15)27)25-6-5-12-10(8-25)9-26(24-12)13-4-2-1-3-11(13)17(19,20)21/h10-15,22,24H,1-9H2,(H,23,27)
InChIKeyXRBJMLOFPFOPQL-UHFFFAOYSA-N
MW409.88 g/mol
LogP1.23
Rot. Bonds2

About 4-chloro-5-[2-[2-(trifluoromethyl)cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one

4-chloro-5-[2-[2-(trifluoromethyl)cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one (PubChem CID 168818852) has the molecular formula C17H27ClF3N5O and a molecular weight of 409.88 g/mol. Its IUPAC name is 4-chloro-5-[2-[2-(trifluoromethyl)cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one.

Molecular Properties

Compound Name4-chloro-5-[2-[2-(trifluoromethyl)cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one
PubChem CID168818852
Molecular FormulaC17H27ClF3N5O
Molecular Weight409.88 g/mol
Exact Mass409.19
IUPAC Name4-chloro-5-[2-[2-(trifluoromethyl)cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one
SMILESO=C1NNCC(N2CCC3NN(C4CCCCC4C(F)(F)F)CC3C2)C1Cl
InChIInChI=1S/C17H27ClF3N5O/c18-15-14(7-22-23-16(15)27)25-6-5-12-10(8-25)9-26(24-12)13-4-2-1-3-11(13)17(19,20)21/h10-15,22,24H,1-9H2,(H,23,27)
InChIKeyXRBJMLOFPFOPQL-UHFFFAOYSA-N
XLogP1.23
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-chloro-5-[2-[2-(trifluoromethyl)cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-5-[1-[2-(trifluoromethyl)cyclohexyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one
CID 142546743
4-chloro-5-[1-[2-(trifluoromethyl)piperidin-3-yl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]diazinan-3-one
CID 138484226
4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)cyclohexyl]methyl]piperazin-2-one
CID 149138839
4-chloro-5-[1-[[1-ethyl-2-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one
CID 138484483
4-chloro-5-[1-[(2-methylcyclohexyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]diazinan-3-one
CID 168818606
4-chloro-5-[4-[(1S)-1-(2-methylcyclohexyl)ethyl]piperazin-1-yl]diazinan-3-one
CID 168818910
4-(5-chloro-6-oxodiazinan-4-yl)-1-[(2-cyclohexylcyclohexyl)methyl]piperazin-2-one
CID 168818865
5-(4-benzyl-4-methylpiperazin-4-ium-1-yl)-4-chlorodiazinan-3-one
CID 73298769
4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one
CID 168818777
benzyl 4-(5-chloro-6-oxodiazinan-4-yl)piperazine-1-carboxylate
CID 74259864
(1S,8S)-1-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 101494997
5-[3-(2-cyanocyclohexyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-5-yl]-3-oxodiazinane-4-carbonitrile
CID 142546860

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-[2-(trifluoromethyl)cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one?
The IUPAC name of 4-chloro-5-[2-[2-(trifluoromethyl)cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one (CID 168818852) is 4-chloro-5-[2-[2-(trifluoromethyl)cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one.
What is the SMILES notation for 4-chloro-5-[2-[2-(trifluoromethyl)cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one?
The canonical SMILES for 4-chloro-5-[2-[2-(trifluoromethyl)cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one is O=C1NNCC(N2CCC3NN(C4CCCCC4C(F)(F)F)CC3C2)C1Cl.
What is the InChIKey of 4-chloro-5-[2-[2-(trifluoromethyl)cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one?
The InChIKey is XRBJMLOFPFOPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClF3N5O/c18-15-14(7-22-23-16(15)27)25-6-5-12-10(8-25)9-26(24-12)13-4-2-1-3-11(13)17(19,20)21/h10-15,22,24H,1-9H2,(H,23,27).
What are the key properties of 4-chloro-5-[2-[2-(trifluoromethyl)cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one?
4-chloro-5-[2-[2-(trifluoromethyl)cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one has a molecular weight of 409.88 g/mol, XLogP of 1.23, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-[2-(trifluoromethyl)cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one is sourced from PubChem (CID 168818852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).