tert-butyl 1-[3-[4-[2-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C37H44F3N5O4 — CID 69478848

IUPACtert-butyl 1-[3-[4-[2-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC1=CC(=O)CC(C2=CN(C3CCN(CCCn4nc(-c5ccc(C(F)(F)F)cc5)c5c4CCN(C(=O)OC(C)(C)C)C5)CC3)C=CO2)=C1
InChIInChI=1S/C37H44F3N5O4/c1-25-20-27(22-30(46)21-25)33-24-43(18-19-48-33)29-10-15-42(16-11-29)13-5-14-45-32-12-17-44(35(47)49-36(2,3)4)23-31(32)34(41-45)26-6-8-28(9-7-26)37(38,39)40/h6-9,18-21,24,29H,5,10-17,22-23H2,1-4H3
InChIKeyJCFIWFLIINEESU-UHFFFAOYSA-N
MW679.78 g/mol
LogP7.21
Rot. Bonds7

About tert-butyl 1-[3-[4-[2-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 1-[3-[4-[2-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 69478848) has the molecular formula C37H44F3N5O4 and a molecular weight of 679.78 g/mol. Its IUPAC name is tert-butyl 1-[3-[4-[2-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[3-[4-[2-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID69478848
Molecular FormulaC37H44F3N5O4
Molecular Weight679.78 g/mol
Exact Mass679.33
IUPAC Nametert-butyl 1-[3-[4-[2-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC1=CC(=O)CC(C2=CN(C3CCN(CCCn4nc(-c5ccc(C(F)(F)F)cc5)c5c4CCN(C(=O)OC(C)(C)C)C5)CC3)C=CO2)=C1
InChIInChI=1S/C37H44F3N5O4/c1-25-20-27(22-30(46)21-25)33-24-43(18-19-48-33)29-10-15-42(16-11-29)13-5-14-45-32-12-17-44(35(47)49-36(2,3)4)23-31(32)34(41-45)26-6-8-28(9-7-26)37(38,39)40/h6-9,18-21,24,29H,5,10-17,22-23H2,1-4H3
InChIKeyJCFIWFLIINEESU-UHFFFAOYSA-N
XLogP7.21
TPSA80.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.78
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 1-[3-[4-[2-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate with MolForge

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Related Compounds

4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-5-methyl-1,4-benzoxazin-3-one
CID 10282089
tert-butyl 3-(4-chloro-3-iodophenyl)-1-(3-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 69321995
tert-butyl 4-[2-[3-[3-[(3-methylbut-2-enoylamino)methyl]-4-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 131953443
5-methyl-4-[1-[3-[3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one
CID 22293685
tert-butyl 1-benzyl-3-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 130431160
1-[1-[3-[4-[(3,5-dichloro-4-pyridinyl)oxy]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 10211060
tert-butyl 3-(4-chlorophenyl)-1-cyclobutyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate
CID 67269631
tert-butyl 1-benzyl-3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 171530479
tert-butyl 1,3-diphenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 58417776
1-[1-[3-[4-[1-(2-aminophenyl)ethenyl]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone
CID 142123729
N-[3-chloro-2-[4-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]phenyl]methanesulfonamide
CID 10211941
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[3-[4-[2-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 1-[3-[4-[2-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 69478848) is tert-butyl 1-[3-[4-[2-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-[3-[4-[2-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1-[3-[4-[2-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CC1=CC(=O)CC(C2=CN(C3CCN(CCCn4nc(-c5ccc(C(F)(F)F)cc5)c5c4CCN(C(=O)OC(C)(C)C)C5)CC3)C=CO2)=C1.
What is the InChIKey of tert-butyl 1-[3-[4-[2-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is JCFIWFLIINEESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F3N5O4/c1-25-20-27(22-30(46)21-25)33-24-43(18-19-48-33)29-10-15-42(16-11-29)13-5-14-45-32-12-17-44(35(47)49-36(2,3)4)23-31(32)34(41-45)26-6-8-28(9-7-26)37(38,39)40/h6-9,18-21,24,29H,5,10-17,22-23H2,1-4H3.
What are the key properties of tert-butyl 1-[3-[4-[2-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 1-[3-[4-[2-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 679.78 g/mol, XLogP of 7.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[3-[4-[2-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 69478848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).