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

C33H36F2N10O2 — CID 126598025

IUPACN-[6-[3-(4-fluorophenyl)-5-[4-(3-fluoropropyl)piperazin-1-yl]-1-methylpyrazol-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(CCCF)CC1
InChIInChI=1S/C33H36F2N10O2/c1-42-33(44-16-14-43(15-17-44)13-2-10-34)30(31(41-42)22-3-5-23(35)6-4-22)26-7-8-29-38-28(21-45(29)40-26)39-32(46)24-9-11-36-19-25(24)27-20-37-12-18-47-27/h3-9,11,19,21,27,37H,2,10,12-18,20H2,1H3,(H,39,46)
InChIKeyXVIGDHYTOJHMLJ-UHFFFAOYSA-N
MW642.72 g/mol
LogP3.73
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]-3-morpholin-2-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]-3-morpholin-2-ylpyridine-4-carboxamide (PubChem CID 126598025) 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]-3-morpholin-2-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]-3-morpholin-2-ylpyridine-4-carboxamide
PubChem CID126598025
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]-3-morpholin-2-ylpyridine-4-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccncc4C4CNCCO4)cn3n2)c1N1CCN(CCCF)CC1
InChIInChI=1S/C33H36F2N10O2/c1-42-33(44-16-14-43(15-17-44)13-2-10-34)30(31(41-42)22-3-5-23(35)6-4-22)26-7-8-29-38-28(21-45(29)40-26)39-32(46)24-9-11-36-19-25(24)27-20-37-12-18-47-27/h3-9,11,19,21,27,37H,2,10,12-18,20H2,1H3,(H,39,46)
InChIKeyXVIGDHYTOJHMLJ-UHFFFAOYSA-N
XLogP3.73
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.72
LogP ≤ 53.73
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)-5-[4-(3-fluoropropyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-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]-3-morpholin-2-ylpyridine-4-carboxamide (CID 126598025) is N-[6-[3-(4-fluorophenyl)-5-[4-(3-fluoropropyl)piperazin-1-yl]-1-methylpyrazol-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)-5-[4-(3-fluoropropyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-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]-3-morpholin-2-ylpyridine-4-carboxamide is Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccncc4C4CNCCO4)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]-3-morpholin-2-ylpyridine-4-carboxamide?
The InChIKey is XVIGDHYTOJHMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2N10O2/c1-42-33(44-16-14-43(15-17-44)13-2-10-34)30(31(41-42)22-3-5-23(35)6-4-22)26-7-8-29-38-28(21-45(29)40-26)39-32(46)24-9-11-36-19-25(24)27-20-37-12-18-47-27/h3-9,11,19,21,27,37H,2,10,12-18,20H2,1H3,(H,39,46).
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]-3-morpholin-2-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]-3-morpholin-2-ylpyridine-4-carboxamide has a molecular weight of 642.72 g/mol, XLogP of 3.73, 9 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)-5-[4-(3-fluoropropyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide is sourced from PubChem (CID 126598025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).