tert-butyl 4-[6-[2-methyl-7-(trifluoromethyl)indazol-5-yl]quinoxalin-2-yl]piperidine-1-carboxylate

C27H28F3N5O2 — CID 146585626

IUPACtert-butyl 4-[6-[2-methyl-7-(trifluoromethyl)indazol-5-yl]quinoxalin-2-yl]piperidine-1-carboxylate
SMILESCn1cc2cc(-c3ccc4nc(C5CCN(C(=O)OC(C)(C)C)CC5)cnc4c3)cc(C(F)(F)F)c2n1
InChIInChI=1S/C27H28F3N5O2/c1-26(2,3)37-25(36)35-9-7-16(8-10-35)23-14-31-22-13-17(5-6-21(22)32-23)18-11-19-15-34(4)33-24(19)20(12-18)27(28,29)30/h5-6,11-16H,7-10H2,1-4H3
InChIKeyZZKNGTHCRWIJIZ-UHFFFAOYSA-N
MW511.55 g/mol
LogP6.32
Rot. Bonds2

About tert-butyl 4-[6-[2-methyl-7-(trifluoromethyl)indazol-5-yl]quinoxalin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[6-[2-methyl-7-(trifluoromethyl)indazol-5-yl]quinoxalin-2-yl]piperidine-1-carboxylate (PubChem CID 146585626) has the molecular formula C27H28F3N5O2 and a molecular weight of 511.55 g/mol. Its IUPAC name is tert-butyl 4-[6-[2-methyl-7-(trifluoromethyl)indazol-5-yl]quinoxalin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[2-methyl-7-(trifluoromethyl)indazol-5-yl]quinoxalin-2-yl]piperidine-1-carboxylate
PubChem CID146585626
Molecular FormulaC27H28F3N5O2
Molecular Weight511.55 g/mol
Exact Mass511.22
IUPAC Nametert-butyl 4-[6-[2-methyl-7-(trifluoromethyl)indazol-5-yl]quinoxalin-2-yl]piperidine-1-carboxylate
SMILESCn1cc2cc(-c3ccc4nc(C5CCN(C(=O)OC(C)(C)C)CC5)cnc4c3)cc(C(F)(F)F)c2n1
InChIInChI=1S/C27H28F3N5O2/c1-26(2,3)37-25(36)35-9-7-16(8-10-35)23-14-31-22-13-17(5-6-21(22)32-23)18-11-19-15-34(4)33-24(19)20(12-18)27(28,29)30/h5-6,11-16H,7-10H2,1-4H3
InChIKeyZZKNGTHCRWIJIZ-UHFFFAOYSA-N
XLogP6.32
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.55
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-Methyl-8-pyridin-3-yl-1-(3-trifluoromethyl-phenyl)-1,3-dihydro-imidazo[4,5-c]quinolin-2-one
CID 11978213
tert-butyl 4-(4-(1-(benzo[c][1,2,5]oxadiazol-4-ylmethyl)-1H-pyrrolo[3,2-b]pyridin-6-yl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 45269056
3-Methyl-8-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
CID 73977445
3-Methyl-8-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
CID 127047446
3-Methyl-8-(6-methyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
CID 127047447
8-(2-methyl-4-pyridinyl)-1-[(1R)-1-phenylethyl]triazolo[4,5-c]quinoline
CID 137633791
1-[(1S)-1-(4-fluorophenyl)ethyl]-8-(2-methyl-4-pyridinyl)triazolo[4,5-c]quinoline
CID 137637724
1-[(1R)-1-(4-fluorophenyl)ethyl]-8-(2-methyl-4-pyridinyl)triazolo[4,5-c]quinoline
CID 137641621
1-[(1S)-1-(4-fluorophenyl)ethyl]-8-pyridin-4-yltriazolo[4,5-c]quinoline
CID 137645266
2-[4-[8-Fluoro-9-(1-methylpyrazol-4-yl)-2-oxopyrazino[2,3-c]quinolin-1-yl]piperidin-1-yl]acetonitrile
CID 137647241
2-[4-[9-[1-(Difluoromethyl)pyrazol-4-yl]-8-fluoro-2-oxopyrazino[2,3-c]quinolin-1-yl]piperidin-1-yl]acetonitrile
CID 137655398
8-(2-methyl-4-pyridinyl)-1-[(1S)-1-phenylethyl]triazolo[4,5-c]quinoline
CID 137655679

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[2-methyl-7-(trifluoromethyl)indazol-5-yl]quinoxalin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[2-methyl-7-(trifluoromethyl)indazol-5-yl]quinoxalin-2-yl]piperidine-1-carboxylate (CID 146585626) is tert-butyl 4-[6-[2-methyl-7-(trifluoromethyl)indazol-5-yl]quinoxalin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[2-methyl-7-(trifluoromethyl)indazol-5-yl]quinoxalin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[2-methyl-7-(trifluoromethyl)indazol-5-yl]quinoxalin-2-yl]piperidine-1-carboxylate is Cn1cc2cc(-c3ccc4nc(C5CCN(C(=O)OC(C)(C)C)CC5)cnc4c3)cc(C(F)(F)F)c2n1.
What is the InChIKey of tert-butyl 4-[6-[2-methyl-7-(trifluoromethyl)indazol-5-yl]quinoxalin-2-yl]piperidine-1-carboxylate?
The InChIKey is ZZKNGTHCRWIJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O2/c1-26(2,3)37-25(36)35-9-7-16(8-10-35)23-14-31-22-13-17(5-6-21(22)32-23)18-11-19-15-34(4)33-24(19)20(12-18)27(28,29)30/h5-6,11-16H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-[6-[2-methyl-7-(trifluoromethyl)indazol-5-yl]quinoxalin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-[2-methyl-7-(trifluoromethyl)indazol-5-yl]quinoxalin-2-yl]piperidine-1-carboxylate has a molecular weight of 511.55 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[2-methyl-7-(trifluoromethyl)indazol-5-yl]quinoxalin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146585626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).