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

C30H27FN10O2 — CID 76684453

IUPACN-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccncc4)cn3n2)c1N1CCN(Cc2ccon2)CC1
InChIInChI=1S/C30H27FN10O2/c1-38-30(40-15-13-39(14-16-40)18-23-10-17-43-37-23)27(28(36-38)20-2-4-22(31)5-3-20)24-6-7-26-33-25(19-41(26)35-24)34-29(42)21-8-11-32-12-9-21/h2-12,17,19H,13-16,18H2,1H3,(H,34,42)
InChIKeyCFXMJVPMPXAYHR-UHFFFAOYSA-N
MW578.61 g/mol
LogP3.89
Rot. Bonds7

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

N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 76684453) has the molecular formula C30H27FN10O2 and a molecular weight of 578.61 g/mol. Its IUPAC name is N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-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-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
PubChem CID76684453
Molecular FormulaC30H27FN10O2
Molecular Weight578.61 g/mol
Exact Mass578.23
IUPAC NameN-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccncc4)cn3n2)c1N1CCN(Cc2ccon2)CC1
InChIInChI=1S/C30H27FN10O2/c1-38-30(40-15-13-39(14-16-40)18-23-10-17-43-37-23)27(28(36-38)20-2-4-22(31)5-3-20)24-6-7-26-33-25(19-41(26)35-24)34-29(42)21-8-11-32-12-9-21/h2-12,17,19H,13-16,18H2,1H3,(H,34,42)
InChIKeyCFXMJVPMPXAYHR-UHFFFAOYSA-N
XLogP3.89
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.61
LogP ≤ 53.89
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)-1-methyl-5-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-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-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 76684453) is N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-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-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-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-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-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)c1N1CCN(Cc2ccon2)CC1.
What is the InChIKey of N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The InChIKey is CFXMJVPMPXAYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN10O2/c1-38-30(40-15-13-39(14-16-40)18-23-10-17-43-37-23)27(28(36-38)20-2-4-22(31)5-3-20)24-6-7-26-33-25(19-41(26)35-24)34-29(42)21-8-11-32-12-9-21/h2-12,17,19H,13-16,18H2,1H3,(H,34,42).
What are the key properties of N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 578.61 g/mol, XLogP of 3.89, 7 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)-1-methyl-5-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 76684453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).