N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)-4-[(1-propylsulfanylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C30H34ClFN6OS — CID 163375049

IUPACN'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)-4-[(1-propylsulfanylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCCSN1CCC(Nc2c(/C(N)=N/c3cc(F)ccc3Cl)cnn3cc(-c4ccc(OC)cc4C)cc23)CC1
InChIInChI=1S/C30H34ClFN6OS/c1-4-13-40-37-11-9-22(10-12-37)35-29-25(30(33)36-27-16-21(32)5-8-26(27)31)17-34-38-18-20(15-28(29)38)24-7-6-23(39-3)14-19(24)2/h5-8,14-18,22,35H,4,9-13H2,1-3H3,(H2,33,36)
InChIKeyKZEONNFQJURSKH-UHFFFAOYSA-N
MW581.16 g/mol
LogP7.08
Rot. Bonds9

About N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)-4-[(1-propylsulfanylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)-4-[(1-propylsulfanylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375049) has the molecular formula C30H34ClFN6OS and a molecular weight of 581.16 g/mol. Its IUPAC name is N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)-4-[(1-propylsulfanylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound NameN'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)-4-[(1-propylsulfanylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375049
Molecular FormulaC30H34ClFN6OS
Molecular Weight581.16 g/mol
Exact Mass580.22
IUPAC NameN'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)-4-[(1-propylsulfanylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCCSN1CCC(Nc2c(/C(N)=N/c3cc(F)ccc3Cl)cnn3cc(-c4ccc(OC)cc4C)cc23)CC1
InChIInChI=1S/C30H34ClFN6OS/c1-4-13-40-37-11-9-22(10-12-37)35-29-25(30(33)36-27-16-21(32)5-8-26(27)31)17-34-38-18-20(15-28(29)38)24-7-6-23(39-3)14-19(24)2/h5-8,14-18,22,35H,4,9-13H2,1-3H3,(H2,33,36)
InChIKeyKZEONNFQJURSKH-UHFFFAOYSA-N
XLogP7.08
TPSA80.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.16
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)-4-[(1-propylsulfanylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)-4-[(1-propylsulfanylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375049) is N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)-4-[(1-propylsulfanylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)-4-[(1-propylsulfanylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)-4-[(1-propylsulfanylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCCSN1CCC(Nc2c(/C(N)=N/c3cc(F)ccc3Cl)cnn3cc(-c4ccc(OC)cc4C)cc23)CC1.
What is the InChIKey of N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)-4-[(1-propylsulfanylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is KZEONNFQJURSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN6OS/c1-4-13-40-37-11-9-22(10-12-37)35-29-25(30(33)36-27-16-21(32)5-8-26(27)31)17-34-38-18-20(15-28(29)38)24-7-6-23(39-3)14-19(24)2/h5-8,14-18,22,35H,4,9-13H2,1-3H3,(H2,33,36).
What are the key properties of N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)-4-[(1-propylsulfanylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)-4-[(1-propylsulfanylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 581.16 g/mol, XLogP of 7.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)-4-[(1-propylsulfanylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).