N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide

C35H31FN8O — CID 118538730

IUPACN-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nc(C4CC4)n3C3CCNCC3)ccc2n1)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C35H31FN8O/c36-27-10-8-22(9-11-27)32-33(44(28-14-17-37-18-15-28)34(41-32)23-6-7-23)29-12-13-31-39-30(21-43(31)42-29)40-35(45)25-4-1-3-24(19-25)26-5-2-16-38-20-26/h1-5,8-13,16,19-21,23,28,37H,6-7,14-15,17-18H2,(H,40,45)
InChIKeyQWPSRNMVWXASAS-UHFFFAOYSA-N
MW598.69 g/mol
LogP6.52
Rot. Bonds7

About N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide

N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide (PubChem CID 118538730) has the molecular formula C35H31FN8O and a molecular weight of 598.69 g/mol. Its IUPAC name is N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide.

Molecular Properties

Compound NameN-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide
PubChem CID118538730
Molecular FormulaC35H31FN8O
Molecular Weight598.69 g/mol
Exact Mass598.26
IUPAC NameN-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nc(C4CC4)n3C3CCNCC3)ccc2n1)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C35H31FN8O/c36-27-10-8-22(9-11-27)32-33(44(28-14-17-37-18-15-28)34(41-32)23-6-7-23)29-12-13-31-39-30(21-43(31)42-29)40-35(45)25-4-1-3-24(19-25)26-5-2-16-38-20-26/h1-5,8-13,16,19-21,23,28,37H,6-7,14-15,17-18H2,(H,40,45)
InChIKeyQWPSRNMVWXASAS-UHFFFAOYSA-N
XLogP6.52
TPSA102.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.69
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide?
The IUPAC name of N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide (CID 118538730) is N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide.
What is the SMILES notation for N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide?
The canonical SMILES for N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nc(C4CC4)n3C3CCNCC3)ccc2n1)c1cccc(-c2cccnc2)c1.
What is the InChIKey of N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide?
The InChIKey is QWPSRNMVWXASAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN8O/c36-27-10-8-22(9-11-27)32-33(44(28-14-17-37-18-15-28)34(41-32)23-6-7-23)29-12-13-31-39-30(21-43(31)42-29)40-35(45)25-4-1-3-24(19-25)26-5-2-16-38-20-26/h1-5,8-13,16,19-21,23,28,37H,6-7,14-15,17-18H2,(H,40,45).
What are the key properties of N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide?
N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide has a molecular weight of 598.69 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide is sourced from PubChem (CID 118538730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).