N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(dimethylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-3-fluoro-2-methylbenzamide

C27H28ClFN6O3 — CID 155090657

IUPACN-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(dimethylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-3-fluoro-2-methylbenzamide
SMILESCc1c(F)cc(-c2ccc3nc(NC(=O)CN(C)C)cn3n2)cc1C(=O)NCC[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C27H28ClFN6O3/c1-16-20(27(38)30-11-10-23(36)17-4-6-19(28)7-5-17)12-18(13-21(16)29)22-8-9-25-31-24(14-35(25)33-22)32-26(37)15-34(2)3/h4-9,12-14,23,36H,10-11,15H2,1-3H3,(H,30,38)(H,32,37)/t23-/m0/s1
InChIKeySUSQHKDTKHHDIY-QHCPKHFHSA-N
MW539.01 g/mol
LogP3.85
Rot. Bonds9

About N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(dimethylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-3-fluoro-2-methylbenzamide

N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(dimethylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-3-fluoro-2-methylbenzamide (PubChem CID 155090657) has the molecular formula C27H28ClFN6O3 and a molecular weight of 539.01 g/mol. Its IUPAC name is N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(dimethylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-3-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(dimethylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-3-fluoro-2-methylbenzamide
PubChem CID155090657
Molecular FormulaC27H28ClFN6O3
Molecular Weight539.01 g/mol
Exact Mass538.19
IUPAC NameN-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(dimethylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-3-fluoro-2-methylbenzamide
SMILESCc1c(F)cc(-c2ccc3nc(NC(=O)CN(C)C)cn3n2)cc1C(=O)NCC[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C27H28ClFN6O3/c1-16-20(27(38)30-11-10-23(36)17-4-6-19(28)7-5-17)12-18(13-21(16)29)22-8-9-25-31-24(14-35(25)33-22)32-26(37)15-34(2)3/h4-9,12-14,23,36H,10-11,15H2,1-3H3,(H,30,38)(H,32,37)/t23-/m0/s1
InChIKeySUSQHKDTKHHDIY-QHCPKHFHSA-N
XLogP3.85
TPSA111.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.01
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(dimethylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-3-fluoro-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(dimethylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-3-fluoro-2-methylbenzamide?
The IUPAC name of N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(dimethylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-3-fluoro-2-methylbenzamide (CID 155090657) is N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(dimethylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-3-fluoro-2-methylbenzamide.
What is the SMILES notation for N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(dimethylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-3-fluoro-2-methylbenzamide?
The canonical SMILES for N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(dimethylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-3-fluoro-2-methylbenzamide is Cc1c(F)cc(-c2ccc3nc(NC(=O)CN(C)C)cn3n2)cc1C(=O)NCC[C@H](O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(dimethylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-3-fluoro-2-methylbenzamide?
The InChIKey is SUSQHKDTKHHDIY-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28ClFN6O3/c1-16-20(27(38)30-11-10-23(36)17-4-6-19(28)7-5-17)12-18(13-21(16)29)22-8-9-25-31-24(14-35(25)33-22)32-26(37)15-34(2)3/h4-9,12-14,23,36H,10-11,15H2,1-3H3,(H,30,38)(H,32,37)/t23-/m0/s1.
What are the key properties of N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(dimethylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-3-fluoro-2-methylbenzamide?
N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(dimethylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-3-fluoro-2-methylbenzamide has a molecular weight of 539.01 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-[2-[[2-(dimethylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]-3-fluoro-2-methylbenzamide is sourced from PubChem (CID 155090657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).