N'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[(1R,2R)-2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C29H30F3N5O — CID 163375610

IUPACN'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[(1R,2R)-2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3ccccc3)cc2c1N[C@@H]1CCCC[C@H]1C(F)(F)F
InChIInChI=1S/C29H30F3N5O/c1-2-18-14-21(38)12-13-24(18)36-28(33)22-16-34-37-17-20(19-8-4-3-5-9-19)15-26(37)27(22)35-25-11-7-6-10-23(25)29(30,31)32/h3-5,8-9,12-17,23,25,35,38H,2,6-7,10-11H2,1H3,(H2,33,36)/t23-,25-/m1/s1
InChIKeyXEOQMQHWGXUGOE-ILBGXUMGSA-N
MW521.59 g/mol
LogP6.84
Rot. Bonds6

About N'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[(1R,2R)-2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

N'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[(1R,2R)-2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375610) has the molecular formula C29H30F3N5O and a molecular weight of 521.59 g/mol. Its IUPAC name is N'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[(1R,2R)-2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound NameN'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[(1R,2R)-2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375610
Molecular FormulaC29H30F3N5O
Molecular Weight521.59 g/mol
Exact Mass521.24
IUPAC NameN'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[(1R,2R)-2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3ccccc3)cc2c1N[C@@H]1CCCC[C@H]1C(F)(F)F
InChIInChI=1S/C29H30F3N5O/c1-2-18-14-21(38)12-13-24(18)36-28(33)22-16-34-37-17-20(19-8-4-3-5-9-19)15-26(37)27(22)35-25-11-7-6-10-23(25)29(30,31)32/h3-5,8-9,12-17,23,25,35,38H,2,6-7,10-11H2,1H3,(H2,33,36)/t23-,25-/m1/s1
InChIKeyXEOQMQHWGXUGOE-ILBGXUMGSA-N
XLogP6.84
TPSA87.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[(1R,2R)-2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of N'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[(1R,2R)-2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375610) is N'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[(1R,2R)-2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for N'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[(1R,2R)-2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for N'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[(1R,2R)-2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3ccccc3)cc2c1N[C@@H]1CCCC[C@H]1C(F)(F)F.
What is the InChIKey of N'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[(1R,2R)-2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is XEOQMQHWGXUGOE-ILBGXUMGSA-N. The full InChI is InChI=1S/C29H30F3N5O/c1-2-18-14-21(38)12-13-24(18)36-28(33)22-16-34-37-17-20(19-8-4-3-5-9-19)15-26(37)27(22)35-25-11-7-6-10-23(25)29(30,31)32/h3-5,8-9,12-17,23,25,35,38H,2,6-7,10-11H2,1H3,(H2,33,36)/t23-,25-/m1/s1.
What are the key properties of N'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[(1R,2R)-2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
N'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[(1R,2R)-2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 521.59 g/mol, XLogP of 6.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-ethyl-4-hydroxyphenyl)-6-phenyl-4-[[(1R,2R)-2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).