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

C33H40ClFN6O — CID 163374901

IUPACN'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)-4-[[4-(pentylamino)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCCCCNC1CCC(Nc2c(/C(N)=N/c3cc(F)ccc3Cl)cnn3cc(-c4ccc(OC)cc4C)cc23)CC1
InChIInChI=1S/C33H40ClFN6O/c1-4-5-6-15-37-24-8-10-25(11-9-24)39-32-28(33(36)40-30-18-23(35)7-14-29(30)34)19-38-41-20-22(17-31(32)41)27-13-12-26(42-3)16-21(27)2/h7,12-14,16-20,24-25,37,39H,4-6,8-11,15H2,1-3H3,(H2,36,40)
InChIKeyFOLTZCCEAVJAMG-UHFFFAOYSA-N
MW591.18 g/mol
LogP7.65
Rot. Bonds11

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

N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)-4-[[4-(pentylamino)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163374901) has the molecular formula C33H40ClFN6O and a molecular weight of 591.18 g/mol. Its IUPAC name is N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)-4-[[4-(pentylamino)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound NameN'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)-4-[[4-(pentylamino)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163374901
Molecular FormulaC33H40ClFN6O
Molecular Weight591.18 g/mol
Exact Mass590.29
IUPAC NameN'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)-4-[[4-(pentylamino)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCCCCNC1CCC(Nc2c(/C(N)=N/c3cc(F)ccc3Cl)cnn3cc(-c4ccc(OC)cc4C)cc23)CC1
InChIInChI=1S/C33H40ClFN6O/c1-4-5-6-15-37-24-8-10-25(11-9-24)39-32-28(33(36)40-30-18-23(35)7-14-29(30)34)19-38-41-20-22(17-31(32)41)27-13-12-26(42-3)16-21(27)2/h7,12-14,16-20,24-25,37,39H,4-6,8-11,15H2,1-3H3,(H2,36,40)
InChIKeyFOLTZCCEAVJAMG-UHFFFAOYSA-N
XLogP7.65
TPSA88.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.18
LogP ≤ 57.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-methoxy-2-methylphenyl)-4-[[4-(pentylamino)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)-4-[[4-(pentylamino)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163374901) is N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)-4-[[4-(pentylamino)cyclohexyl]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-[[4-(pentylamino)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)-4-[[4-(pentylamino)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCCCCNC1CCC(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-[[4-(pentylamino)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is FOLTZCCEAVJAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClFN6O/c1-4-5-6-15-37-24-8-10-25(11-9-24)39-32-28(33(36)40-30-18-23(35)7-14-29(30)34)19-38-41-20-22(17-31(32)41)27-13-12-26(42-3)16-21(27)2/h7,12-14,16-20,24-25,37,39H,4-6,8-11,15H2,1-3H3,(H2,36,40).
What are the key properties of N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)-4-[[4-(pentylamino)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)-4-[[4-(pentylamino)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 591.18 g/mol, XLogP of 7.65, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-methylphenyl)-4-[[4-(pentylamino)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163374901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).