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

C31H29FN10O — CID 118537119

IUPACN-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1H-pyrazol-5-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(Cc2ccn[nH]2)CC1
InChIInChI=1S/C31H29FN10O/c1-40-30(21-11-16-41(17-12-21)18-24-10-15-34-37-24)28(29(39-40)20-2-4-23(32)5-3-20)25-6-7-27-35-26(19-42(27)38-25)36-31(43)22-8-13-33-14-9-22/h2-10,13-15,19,21H,11-12,16-18H2,1H3,(H,34,37)(H,36,43)
InChIKeyJQXQKINXCCEVHT-UHFFFAOYSA-N
MW576.64 g/mol
LogP4.69
Rot. Bonds7

About N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1H-pyrazol-5-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-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 118537119) has the molecular formula C31H29FN10O and a molecular weight of 576.64 g/mol. Its IUPAC name is N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1H-pyrazol-5-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-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
PubChem CID118537119
Molecular FormulaC31H29FN10O
Molecular Weight576.64 g/mol
Exact Mass576.25
IUPAC NameN-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1H-pyrazol-5-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(Cc2ccn[nH]2)CC1
InChIInChI=1S/C31H29FN10O/c1-40-30(21-11-16-41(17-12-21)18-24-10-15-34-37-24)28(29(39-40)20-2-4-23(32)5-3-20)25-6-7-27-35-26(19-42(27)38-25)36-31(43)22-8-13-33-14-9-22/h2-10,13-15,19,21H,11-12,16-18H2,1H3,(H,34,37)(H,36,43)
InChIKeyJQXQKINXCCEVHT-UHFFFAOYSA-N
XLogP4.69
TPSA121.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.64
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1H-pyrazol-5-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-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 118537119) is N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1H-pyrazol-5-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-(1H-pyrazol-5-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-(1H-pyrazol-5-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(Cc2ccn[nH]2)CC1.
What is the InChIKey of N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The InChIKey is JQXQKINXCCEVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN10O/c1-40-30(21-11-16-41(17-12-21)18-24-10-15-34-37-24)28(29(39-40)20-2-4-23(32)5-3-20)25-6-7-27-35-26(19-42(27)38-25)36-31(43)22-8-13-33-14-9-22/h2-10,13-15,19,21H,11-12,16-18H2,1H3,(H,34,37)(H,36,43).
What are the key properties of N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1H-pyrazol-5-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-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 576.64 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118537119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).