tert-butyl 4-[4-[6-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

C35H34F2N6O3 — CID 59484872

IUPACtert-butyl 4-[4-[6-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(-c4cccc(Cn5nc(-c6cc(F)cc(F)c6)ccc5=O)c4)nc3)cn2)CC1
InChIInChI=1S/C35H34F2N6O3/c1-35(2,3)46-34(45)41-13-11-30(12-14-41)42-22-27(20-39-42)25-7-8-31(38-19-25)24-6-4-5-23(15-24)21-43-33(44)10-9-32(40-43)26-16-28(36)18-29(37)17-26/h4-10,15-20,22,30H,11-14,21H2,1-3H3
InChIKeyXWHBLSAFMLJGRL-UHFFFAOYSA-N
MW624.69 g/mol
LogP6.73
Rot. Bonds6

About tert-butyl 4-[4-[6-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[6-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 59484872) has the molecular formula C35H34F2N6O3 and a molecular weight of 624.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID59484872
Molecular FormulaC35H34F2N6O3
Molecular Weight624.69 g/mol
Exact Mass624.27
IUPAC Nametert-butyl 4-[4-[6-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(-c4cccc(Cn5nc(-c6cc(F)cc(F)c6)ccc5=O)c4)nc3)cn2)CC1
InChIInChI=1S/C35H34F2N6O3/c1-35(2,3)46-34(45)41-13-11-30(12-14-41)42-22-27(20-39-42)25-7-8-31(38-19-25)24-6-4-5-23(15-24)21-43-33(44)10-9-32(40-43)26-16-28(36)18-29(37)17-26/h4-10,15-20,22,30H,11-14,21H2,1-3H3
InChIKeyXWHBLSAFMLJGRL-UHFFFAOYSA-N
XLogP6.73
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.69
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 59484872) is tert-butyl 4-[4-[6-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(-c4cccc(Cn5nc(-c6cc(F)cc(F)c6)ccc5=O)c4)nc3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[6-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is XWHBLSAFMLJGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N6O3/c1-35(2,3)46-34(45)41-13-11-30(12-14-41)42-22-27(20-39-42)25-7-8-31(38-19-25)24-6-4-5-23(15-24)21-43-33(44)10-9-32(40-43)26-16-28(36)18-29(37)17-26/h4-10,15-20,22,30H,11-14,21H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[6-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[6-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 624.69 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59484872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).