ethyl 1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidine-4-carboxylate

C25H28F2N6O3 — CID 58334506

IUPACethyl 1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)CC1
InChIInChI=1S/C25H28F2N6O3/c1-2-36-24(34)16-9-12-31(13-10-16)25(35)29-23-15-28-21-7-8-22(30-33(21)23)32-11-3-4-20(32)18-14-17(26)5-6-19(18)27/h5-8,14-16,20H,2-4,9-13H2,1H3,(H,29,35)/t20-/m1/s1
InChIKeyHULVFUOUBDMOIO-HXUWFJFHSA-N
MW498.53 g/mol
LogP4.16
Rot. Bonds5

About ethyl 1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidine-4-carboxylate

ethyl 1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidine-4-carboxylate (PubChem CID 58334506) has the molecular formula C25H28F2N6O3 and a molecular weight of 498.53 g/mol. Its IUPAC name is ethyl 1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidine-4-carboxylate
PubChem CID58334506
Molecular FormulaC25H28F2N6O3
Molecular Weight498.53 g/mol
Exact Mass498.22
IUPAC Nameethyl 1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)CC1
InChIInChI=1S/C25H28F2N6O3/c1-2-36-24(34)16-9-12-31(13-10-16)25(35)29-23-15-28-21-7-8-22(30-33(21)23)32-11-3-4-20(32)18-14-17(26)5-6-19(18)27/h5-8,14-16,20H,2-4,9-13H2,1H3,(H,29,35)/t20-/m1/s1
InChIKeyHULVFUOUBDMOIO-HXUWFJFHSA-N
XLogP4.16
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidine-4-carboxylate (CID 58334506) is ethyl 1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)CC1.
What is the InChIKey of ethyl 1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidine-4-carboxylate?
The InChIKey is HULVFUOUBDMOIO-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H28F2N6O3/c1-2-36-24(34)16-9-12-31(13-10-16)25(35)29-23-15-28-21-7-8-22(30-33(21)23)32-11-3-4-20(32)18-14-17(26)5-6-19(18)27/h5-8,14-16,20H,2-4,9-13H2,1H3,(H,29,35)/t20-/m1/s1.
What are the key properties of ethyl 1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidine-4-carboxylate?
ethyl 1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidine-4-carboxylate has a molecular weight of 498.53 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidine-4-carboxylate is sourced from PubChem (CID 58334506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).