N'-(2-chloro-5-fluorophenyl)-4-[[1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]piperidin-4-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C32H33ClFN9O — CID 163374877

IUPACN'-(2-chloro-5-fluorophenyl)-4-[[1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]piperidin-4-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCOc1ccc(-c2cc3c(NC4CCN(/C(N)=C/C=C(\N)C#N)CC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)c(C)c1
InChIInChI=1S/C32H33ClFN9O/c1-19-13-24(44-2)5-6-25(19)20-14-29-31(40-23-9-11-42(12-10-23)30(37)8-4-22(36)16-35)26(17-39-43(29)18-20)32(38)41-28-15-21(34)3-7-27(28)33/h3-8,13-15,17-18,23,40H,9-12,36-37H2,1-2H3,(H2,38,41)/b22-4-,30-8+
InChIKeyUPIZFVRHBOUDST-HTFYCFSQSA-N
MW614.13 g/mol
LogP5.19
Rot. Bonds8

About N'-(2-chloro-5-fluorophenyl)-4-[[1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]piperidin-4-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

N'-(2-chloro-5-fluorophenyl)-4-[[1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]piperidin-4-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163374877) has the molecular formula C32H33ClFN9O and a molecular weight of 614.13 g/mol. Its IUPAC name is N'-(2-chloro-5-fluorophenyl)-4-[[1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]piperidin-4-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound NameN'-(2-chloro-5-fluorophenyl)-4-[[1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]piperidin-4-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163374877
Molecular FormulaC32H33ClFN9O
Molecular Weight614.13 g/mol
Exact Mass613.25
IUPAC NameN'-(2-chloro-5-fluorophenyl)-4-[[1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]piperidin-4-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCOc1ccc(-c2cc3c(NC4CCN(/C(N)=C/C=C(\N)C#N)CC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)c(C)c1
InChIInChI=1S/C32H33ClFN9O/c1-19-13-24(44-2)5-6-25(19)20-14-29-31(40-23-9-11-42(12-10-23)30(37)8-4-22(36)16-35)26(17-39-43(29)18-20)32(38)41-28-15-21(34)3-7-27(28)33/h3-8,13-15,17-18,23,40H,9-12,36-37H2,1-2H3,(H2,38,41)/b22-4-,30-8+
InChIKeyUPIZFVRHBOUDST-HTFYCFSQSA-N
XLogP5.19
TPSA156.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.13
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2-chloro-5-fluorophenyl)-4-[[1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]piperidin-4-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of N'-(2-chloro-5-fluorophenyl)-4-[[1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]piperidin-4-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163374877) is N'-(2-chloro-5-fluorophenyl)-4-[[1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]piperidin-4-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for N'-(2-chloro-5-fluorophenyl)-4-[[1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]piperidin-4-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for N'-(2-chloro-5-fluorophenyl)-4-[[1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]piperidin-4-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is COc1ccc(-c2cc3c(NC4CCN(/C(N)=C/C=C(\N)C#N)CC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)c(C)c1.
What is the InChIKey of N'-(2-chloro-5-fluorophenyl)-4-[[1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]piperidin-4-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is UPIZFVRHBOUDST-HTFYCFSQSA-N. The full InChI is InChI=1S/C32H33ClFN9O/c1-19-13-24(44-2)5-6-25(19)20-14-29-31(40-23-9-11-42(12-10-23)30(37)8-4-22(36)16-35)26(17-39-43(29)18-20)32(38)41-28-15-21(34)3-7-27(28)33/h3-8,13-15,17-18,23,40H,9-12,36-37H2,1-2H3,(H2,38,41)/b22-4-,30-8+.
What are the key properties of N'-(2-chloro-5-fluorophenyl)-4-[[1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]piperidin-4-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
N'-(2-chloro-5-fluorophenyl)-4-[[1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]piperidin-4-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 614.13 g/mol, XLogP of 5.19, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloro-5-fluorophenyl)-4-[[1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]piperidin-4-yl]amino]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163374877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).