N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[4-(propylamino)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C29H33ClFN7O — CID 163375058

IUPACN'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[4-(propylamino)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCCNC1CCC(Nc2c(/C(N)=N/c3cc(F)ccc3Cl)cnn3cc(-c4ccc(OC)nc4)cc23)CC1
InChIInChI=1S/C29H33ClFN7O/c1-3-12-33-21-6-8-22(9-7-21)36-28-23(29(32)37-25-14-20(31)5-10-24(25)30)16-35-38-17-19(13-26(28)38)18-4-11-27(39-2)34-15-18/h4-5,10-11,13-17,21-22,33,36H,3,6-9,12H2,1-2H3,(H2,32,37)
InChIKeyXJMFUFLIUXKCKK-UHFFFAOYSA-N
MW550.08 g/mol
LogP5.96
Rot. Bonds9

About N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[4-(propylamino)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[4-(propylamino)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375058) has the molecular formula C29H33ClFN7O and a molecular weight of 550.08 g/mol. Its IUPAC name is N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[4-(propylamino)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound NameN'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[4-(propylamino)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375058
Molecular FormulaC29H33ClFN7O
Molecular Weight550.08 g/mol
Exact Mass549.24
IUPAC NameN'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[4-(propylamino)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCCNC1CCC(Nc2c(/C(N)=N/c3cc(F)ccc3Cl)cnn3cc(-c4ccc(OC)nc4)cc23)CC1
InChIInChI=1S/C29H33ClFN7O/c1-3-12-33-21-6-8-22(9-7-21)36-28-23(29(32)37-25-14-20(31)5-10-24(25)30)16-35-38-17-19(13-26(28)38)18-4-11-27(39-2)34-15-18/h4-5,10-11,13-17,21-22,33,36H,3,6-9,12H2,1-2H3,(H2,32,37)
InChIKeyXJMFUFLIUXKCKK-UHFFFAOYSA-N
XLogP5.96
TPSA101.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.08
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[4-(propylamino)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[4-(propylamino)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375058) is N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[4-(propylamino)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[4-(propylamino)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[4-(propylamino)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCCNC1CCC(Nc2c(/C(N)=N/c3cc(F)ccc3Cl)cnn3cc(-c4ccc(OC)nc4)cc23)CC1.
What is the InChIKey of N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[4-(propylamino)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is XJMFUFLIUXKCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN7O/c1-3-12-33-21-6-8-22(9-7-21)36-28-23(29(32)37-25-14-20(31)5-10-24(25)30)16-35-38-17-19(13-26(28)38)18-4-11-27(39-2)34-15-18/h4-5,10-11,13-17,21-22,33,36H,3,6-9,12H2,1-2H3,(H2,32,37).
What are the key properties of N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[4-(propylamino)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[4-(propylamino)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 550.08 g/mol, XLogP of 5.96, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[4-(propylamino)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).