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

C39H34FN9O2 — CID 118538776

IUPACN-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nc(C4CC4)n3C3CCN(Cc4ccon4)CC3)ccc2n1)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C39H34FN9O2/c40-30-10-8-25(9-11-30)36-37(49(38(44-36)26-6-7-26)32-14-18-47(19-15-32)23-31-16-20-51-46-31)33-12-13-35-42-34(24-48(35)45-33)43-39(50)28-4-1-3-27(21-28)29-5-2-17-41-22-29/h1-5,8-13,16-17,20-22,24,26,32H,6-7,14-15,18-19,23H2,(H,43,50)
InChIKeyNEEODCDQWSTTSD-UHFFFAOYSA-N
MW679.76 g/mol
LogP7.42
Rot. Bonds9

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

N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide (PubChem CID 118538776) has the molecular formula C39H34FN9O2 and a molecular weight of 679.76 g/mol. Its IUPAC name is N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide.

Molecular Properties

Compound NameN-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide
PubChem CID118538776
Molecular FormulaC39H34FN9O2
Molecular Weight679.76 g/mol
Exact Mass679.28
IUPAC NameN-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nc(C4CC4)n3C3CCN(Cc4ccon4)CC3)ccc2n1)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C39H34FN9O2/c40-30-10-8-25(9-11-30)36-37(49(38(44-36)26-6-7-26)32-14-18-47(19-15-32)23-31-16-20-51-46-31)33-12-13-35-42-34(24-48(35)45-33)43-39(50)28-4-1-3-27(21-28)29-5-2-17-41-22-29/h1-5,8-13,16-17,20-22,24,26,32H,6-7,14-15,18-19,23H2,(H,43,50)
InChIKeyNEEODCDQWSTTSD-UHFFFAOYSA-N
XLogP7.42
TPSA119.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.76
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-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-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide (CID 118538776) is N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-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-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-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-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nc(C4CC4)n3C3CCN(Cc4ccon4)CC3)ccc2n1)c1cccc(-c2cccnc2)c1.
What is the InChIKey of N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide?
The InChIKey is NEEODCDQWSTTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34FN9O2/c40-30-10-8-25(9-11-30)36-37(49(38(44-36)26-6-7-26)32-14-18-47(19-15-32)23-31-16-20-51-46-31)33-12-13-35-42-34(24-48(35)45-33)43-39(50)28-4-1-3-27(21-28)29-5-2-17-41-22-29/h1-5,8-13,16-17,20-22,24,26,32H,6-7,14-15,18-19,23H2,(H,43,50).
What are the key properties of N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide?
N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide has a molecular weight of 679.76 g/mol, XLogP of 7.42, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-pyridin-3-ylbenzamide is sourced from PubChem (CID 118538776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).