tert-butyl 4-[5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-2-yl]oxypiperidine-1-carboxylate

C30H34FN7O3 — CID 58335485

IUPACtert-butyl 4-[5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-2-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ncc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)cn2)CC1
InChIInChI=1S/C30H34FN7O3/c1-30(2,3)41-29(39)36-14-11-23(12-15-36)40-28-33-17-21(18-34-28)25-19-32-26-9-10-27(35-38(25)26)37-13-5-8-24(37)20-6-4-7-22(31)16-20/h4,6-7,9-10,16-19,23-24H,5,8,11-15H2,1-3H3
InChIKeySYWPPOKDZUUBEB-UHFFFAOYSA-N
MW559.65 g/mol
LogP5.45
Rot. Bonds5

About tert-butyl 4-[5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-2-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-2-yl]oxypiperidine-1-carboxylate (PubChem CID 58335485) has the molecular formula C30H34FN7O3 and a molecular weight of 559.65 g/mol. Its IUPAC name is tert-butyl 4-[5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-2-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-2-yl]oxypiperidine-1-carboxylate
PubChem CID58335485
Molecular FormulaC30H34FN7O3
Molecular Weight559.65 g/mol
Exact Mass559.27
IUPAC Nametert-butyl 4-[5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-2-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ncc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)cn2)CC1
InChIInChI=1S/C30H34FN7O3/c1-30(2,3)41-29(39)36-14-11-23(12-15-36)40-28-33-17-21(18-34-28)25-19-32-26-9-10-27(35-38(25)26)37-13-5-8-24(37)20-6-4-7-22(31)16-20/h4,6-7,9-10,16-19,23-24H,5,8,11-15H2,1-3H3
InChIKeySYWPPOKDZUUBEB-UHFFFAOYSA-N
XLogP5.45
TPSA97.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-2-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-2-yl]oxypiperidine-1-carboxylate (CID 58335485) is tert-butyl 4-[5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-2-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-2-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-2-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ncc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-2-yl]oxypiperidine-1-carboxylate?
The InChIKey is SYWPPOKDZUUBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O3/c1-30(2,3)41-29(39)36-14-11-23(12-15-36)40-28-33-17-21(18-34-28)25-19-32-26-9-10-27(35-38(25)26)37-13-5-8-24(37)20-6-4-7-22(31)16-20/h4,6-7,9-10,16-19,23-24H,5,8,11-15H2,1-3H3.
What are the key properties of tert-butyl 4-[5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-2-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-2-yl]oxypiperidine-1-carboxylate has a molecular weight of 559.65 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-2-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 58335485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).