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

C25H26F3N5O4 — CID 178042928

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(-c3ccnc4c3[C@H](C(F)F)OC(=O)N4)c3ccc(F)cc32)CC1
InChIInChI=1S/C25H26F3N5O4/c1-25(2,3)37-24(35)32-10-7-14(8-11-32)33-17-12-13(26)4-5-15(17)19(31-33)16-6-9-29-22-18(16)20(21(27)28)36-23(34)30-22/h4-6,9,12,14,20-21H,7-8,10-11H2,1-3H3,(H,29,30,34)/t20-/m1/s1
InChIKeyQXBWGSLMLJFKBA-HXUWFJFHSA-N
MW517.51 g/mol
LogP5.68
Rot. Bonds3

About 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

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 (PubChem CID 178042928) has the molecular formula C25H26F3N5O4 and a molecular weight of 517.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID178042928
Molecular FormulaC25H26F3N5O4
Molecular Weight517.51 g/mol
Exact Mass517.19
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(-c3ccnc4c3[C@H](C(F)F)OC(=O)N4)c3ccc(F)cc32)CC1
InChIInChI=1S/C25H26F3N5O4/c1-25(2,3)37-24(35)32-10-7-14(8-11-32)33-17-12-13(26)4-5-15(17)19(31-33)16-6-9-29-22-18(16)20(21(27)28)36-23(34)30-22/h4-6,9,12,14,20-21H,7-8,10-11H2,1-3H3,(H,29,30,34)/t20-/m1/s1
InChIKeyQXBWGSLMLJFKBA-HXUWFJFHSA-N
XLogP5.68
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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
tert-butyl 4-[3-carbamoyl-5-(2-fluoro-4-pyridinyl)indazol-1-yl]piperidine-1-carboxylate
CID 175283411
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
tert-butyl 4-[6-(6-fluoro-1H-indol-3-yl)indazol-1-yl]piperidine-1-carboxylate
CID 118395458
tert-butyl 4-[5-(6-fluoro-1H-indol-3-yl)indazol-1-yl]piperidine-1-carboxylate
CID 118382763
[6-fluoro-1-[(3R,4S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazol-3-yl]boronic acid
CID 178042719
tert-butyl 4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 170561011
tert-butyl 4-(3-bromoindazol-1-yl)azepane-1-carboxylate
CID 178042915
tert-butyl 4-[(R)-amino-(4-fluorophenyl)methyl]piperidine-1-carboxylate
CID 95503611
tert-butyl 3-[3-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 168964989
tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 69344572
tert-butyl 4-(3-oxo-2H-indazol-1-yl)piperidine-1-carboxylate
CID 155248638

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC(n2nc(-c3ccnc4c3[C@H](C(F)F)OC(=O)N4)c3ccc(F)cc32)CC1.
What is the InChIKey of 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?
The InChIKey is QXBWGSLMLJFKBA-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H26F3N5O4/c1-25(2,3)37-24(35)32-10-7-14(8-11-32)33-17-12-13(26)4-5-15(17)19(31-33)16-6-9-29-22-18(16)20(21(27)28)36-23(34)30-22/h4-6,9,12,14,20-21H,7-8,10-11H2,1-3H3,(H,29,30,34)/t20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 517.51 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178042928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).