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]-2-morpholin-4-ylpyridine-4-carboxamide

C33H34F4N10O2 — CID 76684549

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]-2-morpholin-4-ylpyridine-4-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(N5CCOCC5)c4)cn3n2)c1N1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C33H34F4N10O2/c1-43-32(46-14-12-44(13-15-46)11-9-33(35,36)37)29(30(42-43)22-2-4-24(34)5-3-22)25-6-7-27-39-26(21-47(27)41-25)40-31(48)23-8-10-38-28(20-23)45-16-18-49-19-17-45/h2-8,10,20-21H,9,11-19H2,1H3,(H,40,48)
InChIKeyQZZVBEDCATULNC-UHFFFAOYSA-N
MW678.70 g/mol
LogP4.49
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]-2-morpholin-4-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]-2-morpholin-4-ylpyridine-4-carboxamide (PubChem CID 76684549) 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]-2-morpholin-4-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]-2-morpholin-4-ylpyridine-4-carboxamide
PubChem CID76684549
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]-2-morpholin-4-ylpyridine-4-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(N5CCOCC5)c4)cn3n2)c1N1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C33H34F4N10O2/c1-43-32(46-14-12-44(13-15-46)11-9-33(35,36)37)29(30(42-43)22-2-4-24(34)5-3-22)25-6-7-27-39-26(21-47(27)41-25)40-31(48)23-8-10-38-28(20-23)45-16-18-49-19-17-45/h2-8,10,20-21H,9,11-19H2,1H3,(H,40,48)
InChIKeyQZZVBEDCATULNC-UHFFFAOYSA-N
XLogP4.49
TPSA108.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.70
LogP ≤ 54.49
H-Bond Donors ≤ 51
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-trifluoropropyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-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]-2-morpholin-4-ylpyridine-4-carboxamide (CID 76684549) 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]-2-morpholin-4-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]-2-morpholin-4-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]-2-morpholin-4-ylpyridine-4-carboxamide is Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(N5CCOCC5)c4)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]-2-morpholin-4-ylpyridine-4-carboxamide?
The InChIKey is QZZVBEDCATULNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F4N10O2/c1-43-32(46-14-12-44(13-15-46)11-9-33(35,36)37)29(30(42-43)22-2-4-24(34)5-3-22)25-6-7-27-39-26(21-47(27)41-25)40-31(48)23-8-10-38-28(20-23)45-16-18-49-19-17-45/h2-8,10,20-21H,9,11-19H2,1H3,(H,40,48).
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]-2-morpholin-4-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]-2-morpholin-4-ylpyridine-4-carboxamide has a molecular weight of 678.70 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 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]-2-morpholin-4-ylpyridine-4-carboxamide is sourced from PubChem (CID 76684549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).