tert-butyl 4-fluoro-4-[[5-methyl-3-[2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate

C23H27F4N5O4 — CID 178043073

IUPACtert-butyl 4-fluoro-4-[[5-methyl-3-[2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCc1cc(-c2ccnc3c2C(C(F)(F)F)OC(=O)N3)nn1CC1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H27F4N5O4/c1-13-11-15(14-5-8-28-18-16(14)17(23(25,26)27)35-19(33)29-18)30-32(13)12-22(24)6-9-31(10-7-22)20(34)36-21(2,3)4/h5,8,11,17H,6-7,9-10,12H2,1-4H3,(H,28,29,33)
InChIKeyFVHRKYCZRAKOFH-UHFFFAOYSA-N
MW513.49 g/mol
LogP5.16
Rot. Bonds3

About tert-butyl 4-fluoro-4-[[5-methyl-3-[2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-fluoro-4-[[5-methyl-3-[2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 178043073) has the molecular formula C23H27F4N5O4 and a molecular weight of 513.49 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-[[5-methyl-3-[2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-[[5-methyl-3-[2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID178043073
Molecular FormulaC23H27F4N5O4
Molecular Weight513.49 g/mol
Exact Mass513.20
IUPAC Nametert-butyl 4-fluoro-4-[[5-methyl-3-[2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCc1cc(-c2ccnc3c2C(C(F)(F)F)OC(=O)N3)nn1CC1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H27F4N5O4/c1-13-11-15(14-5-8-28-18-16(14)17(23(25,26)27)35-19(33)29-18)30-32(13)12-22(24)6-9-31(10-7-22)20(34)36-21(2,3)4/h5,8,11,17H,6-7,9-10,12H2,1-4H3,(H,28,29,33)
InChIKeyFVHRKYCZRAKOFH-UHFFFAOYSA-N
XLogP5.16
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.49
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-fluoro-4-[[5-methyl-3-[2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 7-[3-[(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]indazol-1-yl]-4-azaspiro[2.5]octane-4-carboxylate
CID 178043148
(4R)-5-[4-(2-fluoropropan-2-yl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178042408
tert-butyl 4-[3-[(4R)-4-(difluoromethyl)-2-oxo-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]-6-fluoroindazol-1-yl]piperidine-1-carboxylate
CID 178042928
ethane;4-(1-fluoro-1-phosphanylpropyl)-5-methyl-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041947
tert-butyl 4-[6-(1,3-dioxolan-2-yl)-3-pyridinyl]-4-fluoropiperidine-1-carboxylate
CID 153362059
tert-butyl 4-fluoro-4-(morpholin-4-ylmethyl)piperidine-1-carboxylate
CID 121290195
tert-butyl 2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
CID 10015278
tert-butyl 4-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate
CID 163385767
tert-butyl 4-(2-aminoethyl)-4-(3-methyl-2-pyridinyl)piperidine-1-carboxylate
CID 68895447
tert-butyl 3-oxospiro[furo[2,3-b]pyridine-2,4'-piperidine]-1'-carboxylate
CID 142434085
tert-butyl 4-[3-fluoro-5-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-4-yl)phenyl]piperazine-1-carboxylate
CID 170694005
tert-butyl 4-[2-(methylamino)pyrimidin-4-yl]piperidine-1-carboxylate
CID 162748495

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-[[5-methyl-3-[2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-4-[[5-methyl-3-[2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate (CID 178043073) is tert-butyl 4-fluoro-4-[[5-methyl-3-[2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-4-[[5-methyl-3-[2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-4-[[5-methyl-3-[2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate is Cc1cc(-c2ccnc3c2C(C(F)(F)F)OC(=O)N3)nn1CC1(F)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-fluoro-4-[[5-methyl-3-[2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is FVHRKYCZRAKOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N5O4/c1-13-11-15(14-5-8-28-18-16(14)17(23(25,26)27)35-19(33)29-18)30-32(13)12-22(24)6-9-31(10-7-22)20(34)36-21(2,3)4/h5,8,11,17H,6-7,9-10,12H2,1-4H3,(H,28,29,33).
What are the key properties of tert-butyl 4-fluoro-4-[[5-methyl-3-[2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-fluoro-4-[[5-methyl-3-[2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 513.49 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-[[5-methyl-3-[2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 178043073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).