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

C31H32FN9O2 — CID 126598015

IUPACN-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-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)c1C1CCNCC1
InChIInChI=1S/C31H32FN9O2/c1-40-30(20-8-11-33-12-9-20)28(29(39-40)19-2-4-21(32)5-3-19)24-6-7-27-36-26(18-41(27)38-24)37-31(42)22-10-13-34-16-23(22)25-17-35-14-15-43-25/h2-7,10,13,16,18,20,25,33,35H,8-9,11-12,14-15,17H2,1H3,(H,37,42)
InChIKeyOTSLDYSKORVRAQ-UHFFFAOYSA-N
MW581.66 g/mol
LogP3.71
Rot. Bonds6

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

N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide (PubChem CID 126598015) has the molecular formula C31H32FN9O2 and a molecular weight of 581.66 g/mol. Its IUPAC name is N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-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-piperidin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide
PubChem CID126598015
Molecular FormulaC31H32FN9O2
Molecular Weight581.66 g/mol
Exact Mass581.27
IUPAC NameN-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-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)c1C1CCNCC1
InChIInChI=1S/C31H32FN9O2/c1-40-30(20-8-11-33-12-9-20)28(29(39-40)19-2-4-21(32)5-3-19)24-6-7-27-36-26(18-41(27)38-24)37-31(42)22-10-13-34-16-23(22)25-17-35-14-15-43-25/h2-7,10,13,16,18,20,25,33,35H,8-9,11-12,14-15,17H2,1H3,(H,37,42)
InChIKeyOTSLDYSKORVRAQ-UHFFFAOYSA-N
XLogP3.71
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.66
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-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-piperidin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide (CID 126598015) is N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-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-piperidin-4-ylpyrazol-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-piperidin-4-ylpyrazol-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)c1C1CCNCC1.
What is the InChIKey of N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide?
The InChIKey is OTSLDYSKORVRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN9O2/c1-40-30(20-8-11-33-12-9-20)28(29(39-40)19-2-4-21(32)5-3-19)24-6-7-27-36-26(18-41(27)38-24)37-31(42)22-10-13-34-16-23(22)25-17-35-14-15-43-25/h2-7,10,13,16,18,20,25,33,35H,8-9,11-12,14-15,17H2,1H3,(H,37,42).
What are the key properties of N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide?
N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide has a molecular weight of 581.66 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide is sourced from PubChem (CID 126598015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).