N-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide

C33H28FN7O2 — CID 118537171

IUPACN-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4cccc(-c5cccnc5)c4)cn3n2)c1C1CCOCC1
InChIInChI=1S/C33H28FN7O2/c1-40-32(22-13-16-43-17-14-22)30(31(39-40)21-7-9-26(34)10-8-21)27-11-12-29-36-28(20-41(29)38-27)37-33(42)24-5-2-4-23(18-24)25-6-3-15-35-19-25/h2-12,15,18-20,22H,13-14,16-17H2,1H3,(H,37,42)
InChIKeyRWHDHTBMLFPKBQ-UHFFFAOYSA-N
MW573.63 g/mol
LogP6.14
Rot. Bonds6

About N-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide

N-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide (PubChem CID 118537171) has the molecular formula C33H28FN7O2 and a molecular weight of 573.63 g/mol. Its IUPAC name is N-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide.

Molecular Properties

Compound NameN-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide
PubChem CID118537171
Molecular FormulaC33H28FN7O2
Molecular Weight573.63 g/mol
Exact Mass573.23
IUPAC NameN-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4cccc(-c5cccnc5)c4)cn3n2)c1C1CCOCC1
InChIInChI=1S/C33H28FN7O2/c1-40-32(22-13-16-43-17-14-22)30(31(39-40)21-7-9-26(34)10-8-21)27-11-12-29-36-28(20-41(29)38-27)37-33(42)24-5-2-4-23(18-24)25-6-3-15-35-19-25/h2-12,15,18-20,22H,13-14,16-17H2,1H3,(H,37,42)
InChIKeyRWHDHTBMLFPKBQ-UHFFFAOYSA-N
XLogP6.14
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.63
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide?
The IUPAC name of N-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide (CID 118537171) is N-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide.
What is the SMILES notation for N-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide?
The canonical SMILES for N-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide is Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4cccc(-c5cccnc5)c4)cn3n2)c1C1CCOCC1.
What is the InChIKey of N-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide?
The InChIKey is RWHDHTBMLFPKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN7O2/c1-40-32(22-13-16-43-17-14-22)30(31(39-40)21-7-9-26(34)10-8-21)27-11-12-29-36-28(20-41(29)38-27)37-33(42)24-5-2-4-23(18-24)25-6-3-15-35-19-25/h2-12,15,18-20,22H,13-14,16-17H2,1H3,(H,37,42).
What are the key properties of N-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide?
N-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide has a molecular weight of 573.63 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide is sourced from PubChem (CID 118537171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).