N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide

C33H34F4N10O2 — CID 126598018

IUPACN-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccncc4C4CNCCO4)cn3n2)c1N1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C33H34F4N10O2/c1-44-32(46-15-13-45(14-16-46)12-9-33(35,36)37)29(30(43-44)21-2-4-22(34)5-3-21)25-6-7-28-40-27(20-47(28)42-25)41-31(48)23-8-10-38-18-24(23)26-19-39-11-17-49-26/h2-8,10,18,20,26,39H,9,11-17,19H2,1H3,(H,41,48)
InChIKeyZCUPZOKKQXMOHZ-UHFFFAOYSA-N
MW678.70 g/mol
LogP4.32
Rot. Bonds8

About N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide

N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide (PubChem CID 126598018) has the molecular formula C33H34F4N10O2 and a molecular weight of 678.70 g/mol. Its IUPAC name is N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide
PubChem CID126598018
Molecular FormulaC33H34F4N10O2
Molecular Weight678.70 g/mol
Exact Mass678.28
IUPAC NameN-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccncc4C4CNCCO4)cn3n2)c1N1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C33H34F4N10O2/c1-44-32(46-15-13-45(14-16-46)12-9-33(35,36)37)29(30(43-44)21-2-4-22(34)5-3-21)25-6-7-28-40-27(20-47(28)42-25)41-31(48)23-8-10-38-18-24(23)26-19-39-11-17-49-26/h2-8,10,18,20,26,39H,9,11-17,19H2,1H3,(H,41,48)
InChIKeyZCUPZOKKQXMOHZ-UHFFFAOYSA-N
XLogP4.32
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.70
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide?
The IUPAC name of N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide (CID 126598018) is N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide.
What is the SMILES notation for N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide?
The canonical SMILES for N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide is Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccncc4C4CNCCO4)cn3n2)c1N1CCN(CCC(F)(F)F)CC1.
What is the InChIKey of N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide?
The InChIKey is ZCUPZOKKQXMOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F4N10O2/c1-44-32(46-15-13-45(14-16-46)12-9-33(35,36)37)29(30(43-44)21-2-4-22(34)5-3-21)25-6-7-28-40-27(20-47(28)42-25)41-31(48)23-8-10-38-18-24(23)26-19-39-11-17-49-26/h2-8,10,18,20,26,39H,9,11-17,19H2,1H3,(H,41,48).
What are the key properties of N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide?
N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide has a molecular weight of 678.70 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide is sourced from PubChem (CID 126598018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).