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

C33H32F4N10O3 — CID 126597980

IUPACN-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropanoyl)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(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C33H32F4N10O3/c1-44-32(46-13-11-45(12-14-46)28(48)16-33(35,36)37)29(30(43-44)20-2-4-21(34)5-3-20)24-6-7-27-40-26(19-47(27)42-24)41-31(49)22-8-9-38-17-23(22)25-18-39-10-15-50-25/h2-9,17,19,25,39H,10-16,18H2,1H3,(H,41,49)
InChIKeyWTHYUTTUKREPOZ-UHFFFAOYSA-N
MW692.68 g/mol
LogP3.85
Rot. Bonds7

About N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropanoyl)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-trifluoropropanoyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide (PubChem CID 126597980) has the molecular formula C33H32F4N10O3 and a molecular weight of 692.68 g/mol. Its IUPAC name is N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropanoyl)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-trifluoropropanoyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide
PubChem CID126597980
Molecular FormulaC33H32F4N10O3
Molecular Weight692.68 g/mol
Exact Mass692.26
IUPAC NameN-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropanoyl)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(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C33H32F4N10O3/c1-44-32(46-13-11-45(12-14-46)28(48)16-33(35,36)37)29(30(43-44)20-2-4-21(34)5-3-20)24-6-7-27-40-26(19-47(27)42-24)41-31(49)22-8-9-38-17-23(22)25-18-39-10-15-50-25/h2-9,17,19,25,39H,10-16,18H2,1H3,(H,41,49)
InChIKeyWTHYUTTUKREPOZ-UHFFFAOYSA-N
XLogP3.85
TPSA134.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.68
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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-trifluoropropanoyl)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-trifluoropropanoyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide (CID 126597980) is N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropanoyl)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-trifluoropropanoyl)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-trifluoropropanoyl)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(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide?
The InChIKey is WTHYUTTUKREPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F4N10O3/c1-44-32(46-13-11-45(12-14-46)28(48)16-33(35,36)37)29(30(43-44)20-2-4-21(34)5-3-20)24-6-7-27-40-26(19-47(27)42-24)41-31(49)22-8-9-38-17-23(22)25-18-39-10-15-50-25/h2-9,17,19,25,39H,10-16,18H2,1H3,(H,41,49).
What are the key properties of N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropanoyl)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-trifluoropropanoyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide has a molecular weight of 692.68 g/mol, XLogP of 3.85, 7 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-trifluoropropanoyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide is sourced from PubChem (CID 126597980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).