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

C33H36F2N10O2 — CID 76684644

IUPACN-[6-[3-(4-fluorophenyl)-5-[4-(3-fluoropropyl)piperazin-1-yl]-1-methylpyrazol-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(CCCF)CC1
InChIInChI=1S/C33H36F2N10O2/c1-41-33(44-15-13-42(14-16-44)12-2-10-34)30(31(40-41)23-3-5-25(35)6-4-23)26-7-8-28-37-27(22-45(28)39-26)38-32(46)24-9-11-36-29(21-24)43-17-19-47-20-18-43/h3-9,11,21-22H,2,10,12-20H2,1H3,(H,38,46)
InChIKeyMUFKXSTUQMFQND-UHFFFAOYSA-N
MW642.72 g/mol
LogP3.90
Rot. Bonds9

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

N-[6-[3-(4-fluorophenyl)-5-[4-(3-fluoropropyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide (PubChem CID 76684644) has the molecular formula C33H36F2N10O2 and a molecular weight of 642.72 g/mol. Its IUPAC name is N-[6-[3-(4-fluorophenyl)-5-[4-(3-fluoropropyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[3-(4-fluorophenyl)-5-[4-(3-fluoropropyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
PubChem CID76684644
Molecular FormulaC33H36F2N10O2
Molecular Weight642.72 g/mol
Exact Mass642.30
IUPAC NameN-[6-[3-(4-fluorophenyl)-5-[4-(3-fluoropropyl)piperazin-1-yl]-1-methylpyrazol-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(CCCF)CC1
InChIInChI=1S/C33H36F2N10O2/c1-41-33(44-15-13-42(14-16-44)12-2-10-34)30(31(40-41)23-3-5-25(35)6-4-23)26-7-8-28-37-27(22-45(28)39-26)38-32(46)24-9-11-36-29(21-24)43-17-19-47-20-18-43/h3-9,11,21-22H,2,10,12-20H2,1H3,(H,38,46)
InChIKeyMUFKXSTUQMFQND-UHFFFAOYSA-N
XLogP3.90
TPSA108.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.72
LogP ≤ 53.90
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)-5-[4-(3-fluoropropyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide?
The IUPAC name of N-[6-[3-(4-fluorophenyl)-5-[4-(3-fluoropropyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide (CID 76684644) is N-[6-[3-(4-fluorophenyl)-5-[4-(3-fluoropropyl)piperazin-1-yl]-1-methylpyrazol-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)-5-[4-(3-fluoropropyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide?
The canonical SMILES for N-[6-[3-(4-fluorophenyl)-5-[4-(3-fluoropropyl)piperazin-1-yl]-1-methylpyrazol-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(CCCF)CC1.
What is the InChIKey of N-[6-[3-(4-fluorophenyl)-5-[4-(3-fluoropropyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide?
The InChIKey is MUFKXSTUQMFQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2N10O2/c1-41-33(44-15-13-42(14-16-44)12-2-10-34)30(31(40-41)23-3-5-25(35)6-4-23)26-7-8-28-37-27(22-45(28)39-26)38-32(46)24-9-11-36-29(21-24)43-17-19-47-20-18-43/h3-9,11,21-22H,2,10,12-20H2,1H3,(H,38,46).
What are the key properties of N-[6-[3-(4-fluorophenyl)-5-[4-(3-fluoropropyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide?
N-[6-[3-(4-fluorophenyl)-5-[4-(3-fluoropropyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide has a molecular weight of 642.72 g/mol, XLogP of 3.90, 9 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)-5-[4-(3-fluoropropyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide is sourced from PubChem (CID 76684644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).