2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

C29H29F2N9O3S — CID 76684366

IUPAC2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1N1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C29H29F2N9O3S/c1-37-29(39-13-11-38(12-14-39)15-16-44(2,42)43)26(27(36-37)19-3-5-21(30)6-4-19)22-7-8-25-33-24(18-40(25)35-22)34-28(41)20-9-10-32-23(31)17-20/h3-10,17-18H,11-16H2,1-2H3,(H,34,41)
InChIKeyGWVPSEOCONVZSW-UHFFFAOYSA-N
MW621.67 g/mol
LogP2.89
Rot. Bonds8

About 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 76684366) has the molecular formula C29H29F2N9O3S and a molecular weight of 621.67 g/mol. Its IUPAC name is 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
PubChem CID76684366
Molecular FormulaC29H29F2N9O3S
Molecular Weight621.67 g/mol
Exact Mass621.21
IUPAC Name2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1N1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C29H29F2N9O3S/c1-37-29(39-13-11-38(12-14-39)15-16-44(2,42)43)26(27(36-37)19-3-5-21(30)6-4-19)22-7-8-25-33-24(18-40(25)35-22)34-28(41)20-9-10-32-23(31)17-20/h3-10,17-18H,11-16H2,1-2H3,(H,34,41)
InChIKeyGWVPSEOCONVZSW-UHFFFAOYSA-N
XLogP2.89
TPSA130.62 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.67
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 76684366) is 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1N1CCN(CCS(C)(=O)=O)CC1.
What is the InChIKey of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The InChIKey is GWVPSEOCONVZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N9O3S/c1-37-29(39-13-11-38(12-14-39)15-16-44(2,42)43)26(27(36-37)19-3-5-21(30)6-4-19)22-7-8-25-33-24(18-40(25)35-22)34-28(41)20-9-10-32-23(31)17-20/h3-10,17-18H,11-16H2,1-2H3,(H,34,41).
What are the key properties of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 621.67 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 76684366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).