tert-butyl 4-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate

C25H31FN6O4 — CID 170624642

IUPACtert-butyl 4-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate
SMILESCOCOc1ccccc1-c1cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2F)c(N)nn1
InChIInChI=1S/C25H31FN6O4/c1-25(2,3)36-24(33)31-11-9-16(10-12-31)32-22(26)19(14-28-32)18-13-20(29-30-23(18)27)17-7-5-6-8-21(17)35-15-34-4/h5-8,13-14,16H,9-12,15H2,1-4H3,(H2,27,30)
InChIKeyCQKDDQWNSTYHHF-UHFFFAOYSA-N
MW498.56 g/mol
LogP4.28
Rot. Bonds6

About tert-butyl 4-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 170624642) has the molecular formula C25H31FN6O4 and a molecular weight of 498.56 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate
PubChem CID170624642
Molecular FormulaC25H31FN6O4
Molecular Weight498.56 g/mol
Exact Mass498.24
IUPAC Nametert-butyl 4-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate
SMILESCOCOc1ccccc1-c1cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2F)c(N)nn1
InChIInChI=1S/C25H31FN6O4/c1-25(2,3)36-24(33)31-11-9-16(10-12-31)32-22(26)19(14-28-32)18-13-20(29-30-23(18)27)17-7-5-6-8-21(17)35-15-34-4/h5-8,13-14,16H,9-12,15H2,1-4H3,(H2,27,30)
InChIKeyCQKDDQWNSTYHHF-UHFFFAOYSA-N
XLogP4.28
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-3-fluoropyrazol-1-yl]piperidine-1-carboxylate
CID 170625844
tert-butyl (4S)-4-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate
CID 177116141
tert-butyl 4-[5-[4-[6-[2-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrazin-2-yl]piperazine-1-carboxylate
CID 168896355
tert-butyl 7-[1-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 170624623
tert-butyl 4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 168896331
tert-butyl 4-[2-[12-[2-(methoxymethoxy)phenyl]-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-1,3-thiazol-5-yl]piperidine-1-carboxylate
CID 166459604
tert-butyl 4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate
CID 168896586
tert-butyl 4-[3-[9-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxypiperidine-1-carboxylate
CID 168903011
tert-butyl (10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate
CID 166458517
tert-butyl 3-[4-[[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 177309508
tert-butyl 4-[2-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]piperazine-1-carboxylate
CID 166458633
tert-butyl 6-[5-chloro-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 170351187

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate (CID 170624642) is tert-butyl 4-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate is COCOc1ccccc1-c1cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2F)c(N)nn1.
What is the InChIKey of tert-butyl 4-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is CQKDDQWNSTYHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O4/c1-25(2,3)36-24(33)31-11-9-16(10-12-31)32-22(26)19(14-28-32)18-13-20(29-30-23(18)27)17-7-5-6-8-21(17)35-15-34-4/h5-8,13-14,16H,9-12,15H2,1-4H3,(H2,27,30).
What are the key properties of tert-butyl 4-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 498.56 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 170624642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).