N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

C31H28FN9OS — CID 118537149

IUPACN-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccncc4)cn3n2)c1C1CCN(Cc2cscn2)CC1
InChIInChI=1S/C31H28FN9OS/c1-39-30(21-10-14-40(15-11-21)16-24-18-43-19-34-24)28(29(38-39)20-2-4-23(32)5-3-20)25-6-7-27-35-26(17-41(27)37-25)36-31(42)22-8-12-33-13-9-22/h2-9,12-13,17-19,21H,10-11,14-16H2,1H3,(H,36,42)
InChIKeyGGNSXDXPBBRDCK-UHFFFAOYSA-N
MW593.69 g/mol
LogP5.42
Rot. Bonds7

About N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 118537149) has the molecular formula C31H28FN9OS and a molecular weight of 593.69 g/mol. Its IUPAC name is N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
PubChem CID118537149
Molecular FormulaC31H28FN9OS
Molecular Weight593.69 g/mol
Exact Mass593.21
IUPAC NameN-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccncc4)cn3n2)c1C1CCN(Cc2cscn2)CC1
InChIInChI=1S/C31H28FN9OS/c1-39-30(21-10-14-40(15-11-21)16-24-18-43-19-34-24)28(29(38-39)20-2-4-23(32)5-3-20)25-6-7-27-35-26(17-41(27)37-25)36-31(42)22-8-12-33-13-9-22/h2-9,12-13,17-19,21H,10-11,14-16H2,1H3,(H,36,42)
InChIKeyGGNSXDXPBBRDCK-UHFFFAOYSA-N
XLogP5.42
TPSA106.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.69
LogP ≤ 55.42
H-Bond Donors ≤ 51
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-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 118537149) is N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccncc4)cn3n2)c1C1CCN(Cc2cscn2)CC1.
What is the InChIKey of N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The InChIKey is GGNSXDXPBBRDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN9OS/c1-39-30(21-10-14-40(15-11-21)16-24-18-43-19-34-24)28(29(38-39)20-2-4-23(32)5-3-20)25-6-7-27-35-26(17-41(27)37-25)36-31(42)22-8-12-33-13-9-22/h2-9,12-13,17-19,21H,10-11,14-16H2,1H3,(H,36,42).
What are the key properties of N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 593.69 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 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-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118537149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).