tert-butyl 4-[3-[(4R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(trifluoromethyl)-4H-pyrido[2,3-d][1,3]oxazin-5-yl]-7-methylindazol-1-yl]piperidine-1-carboxylate

C34H36F3N5O5 — CID 178042949

IUPACtert-butyl 4-[3-[(4R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(trifluoromethyl)-4H-pyrido[2,3-d][1,3]oxazin-5-yl]-7-methylindazol-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CN2C(=O)O[C@@H](C(F)(F)F)c3c(-c4nn(C5CCN(C(=O)OC(C)(C)C)CC5)c5c(C)cccc45)ccnc32)cc1
InChIInChI=1S/C34H36F3N5O5/c1-20-7-6-8-25-27(39-42(28(20)25)22-14-17-40(18-15-22)31(43)47-33(2,3)4)24-13-16-38-30-26(24)29(34(35,36)37)46-32(44)41(30)19-21-9-11-23(45-5)12-10-21/h6-13,16,22,29H,14-15,17-19H2,1-5H3/t29-/m1/s1
InChIKeyLJBNVVQMIDBFPE-GDLZYMKVSA-N
MW651.69 g/mol
LogP7.75
Rot. Bonds5

About tert-butyl 4-[3-[(4R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(trifluoromethyl)-4H-pyrido[2,3-d][1,3]oxazin-5-yl]-7-methylindazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[(4R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(trifluoromethyl)-4H-pyrido[2,3-d][1,3]oxazin-5-yl]-7-methylindazol-1-yl]piperidine-1-carboxylate (PubChem CID 178042949) has the molecular formula C34H36F3N5O5 and a molecular weight of 651.69 g/mol. Its IUPAC name is tert-butyl 4-[3-[(4R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(trifluoromethyl)-4H-pyrido[2,3-d][1,3]oxazin-5-yl]-7-methylindazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(4R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(trifluoromethyl)-4H-pyrido[2,3-d][1,3]oxazin-5-yl]-7-methylindazol-1-yl]piperidine-1-carboxylate
PubChem CID178042949
Molecular FormulaC34H36F3N5O5
Molecular Weight651.69 g/mol
Exact Mass651.27
IUPAC Nametert-butyl 4-[3-[(4R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(trifluoromethyl)-4H-pyrido[2,3-d][1,3]oxazin-5-yl]-7-methylindazol-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CN2C(=O)O[C@@H](C(F)(F)F)c3c(-c4nn(C5CCN(C(=O)OC(C)(C)C)CC5)c5c(C)cccc45)ccnc32)cc1
InChIInChI=1S/C34H36F3N5O5/c1-20-7-6-8-25-27(39-42(28(20)25)22-14-17-40(18-15-22)31(43)47-33(2,3)4)24-13-16-38-30-26(24)29(34(35,36)37)46-32(44)41(30)19-21-9-11-23(45-5)12-10-21/h6-13,16,22,29H,14-15,17-19H2,1-5H3/t29-/m1/s1
InChIKeyLJBNVVQMIDBFPE-GDLZYMKVSA-N
XLogP7.75
TPSA99.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.69
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[3-[(4R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(trifluoromethyl)-4H-pyrido[2,3-d][1,3]oxazin-5-yl]-7-methylindazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

8-[6-[3-(Dimethylamino)propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one
CID 138490470
US10457677, Example 14
CID 122589424
US10457677, Example 24
CID 122589434
US10457677, Example 16
CID 122589436
US10457677, Example 27
CID 122589447
US10457677, Example 11
CID 134325583
Methyl 4-[6-[6-(2-fluoro-6-methoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 162655771
7-(2,2-difluoroethoxy)-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 168272798
US10266548, Example 4-11
CID 89495304
US10457677, Example 1
CID 122589389
US10457677, Example 50
CID 134325592
US11723908, Example 81
CID 146510054

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(4R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(trifluoromethyl)-4H-pyrido[2,3-d][1,3]oxazin-5-yl]-7-methylindazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(4R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(trifluoromethyl)-4H-pyrido[2,3-d][1,3]oxazin-5-yl]-7-methylindazol-1-yl]piperidine-1-carboxylate (CID 178042949) is tert-butyl 4-[3-[(4R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(trifluoromethyl)-4H-pyrido[2,3-d][1,3]oxazin-5-yl]-7-methylindazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(4R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(trifluoromethyl)-4H-pyrido[2,3-d][1,3]oxazin-5-yl]-7-methylindazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(4R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(trifluoromethyl)-4H-pyrido[2,3-d][1,3]oxazin-5-yl]-7-methylindazol-1-yl]piperidine-1-carboxylate is COc1ccc(CN2C(=O)O[C@@H](C(F)(F)F)c3c(-c4nn(C5CCN(C(=O)OC(C)(C)C)CC5)c5c(C)cccc45)ccnc32)cc1.
What is the InChIKey of tert-butyl 4-[3-[(4R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(trifluoromethyl)-4H-pyrido[2,3-d][1,3]oxazin-5-yl]-7-methylindazol-1-yl]piperidine-1-carboxylate?
The InChIKey is LJBNVVQMIDBFPE-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H36F3N5O5/c1-20-7-6-8-25-27(39-42(28(20)25)22-14-17-40(18-15-22)31(43)47-33(2,3)4)24-13-16-38-30-26(24)29(34(35,36)37)46-32(44)41(30)19-21-9-11-23(45-5)12-10-21/h6-13,16,22,29H,14-15,17-19H2,1-5H3/t29-/m1/s1.
What are the key properties of tert-butyl 4-[3-[(4R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(trifluoromethyl)-4H-pyrido[2,3-d][1,3]oxazin-5-yl]-7-methylindazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(4R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(trifluoromethyl)-4H-pyrido[2,3-d][1,3]oxazin-5-yl]-7-methylindazol-1-yl]piperidine-1-carboxylate has a molecular weight of 651.69 g/mol, XLogP of 7.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(4R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(trifluoromethyl)-4H-pyrido[2,3-d][1,3]oxazin-5-yl]-7-methylindazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 178042949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).