tert-butyl 4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-1-carboxylate;1-methyl-3-piperidin-4-yl-7-(trifluoromethyl)indazole;hydrochloride

C33H41ClF6N6O2 — CID 161473948

IUPACtert-butyl 4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-1-carboxylate;1-methyl-3-piperidin-4-yl-7-(trifluoromethyl)indazole;hydrochloride
SMILESCl.Cn1nc(C2CCN(C(=O)OC(C)(C)C)CC2)c2cccc(C(F)(F)F)c21.Cn1nc(C2CCNCC2)c2cccc(C(F)(F)F)c21
InChIInChI=1S/C19H24F3N3O2.C14H16F3N3.ClH/c1-18(2,3)27-17(26)25-10-8-12(9-11-25)15-13-6-5-7-14(19(20,21)22)16(13)24(4)23-15;1-20-13-10(3-2-4-11(13)14(15,16)17)12(19-20)9-5-7-18-8-6-9;/h5-7,12H,8-11H2,1-4H3;2-4,9,18H,5-8H2,1H3;1H
InChIKeyARHVXVDMNJPBQE-UHFFFAOYSA-N
MW703.17 g/mol
LogP8.19
Rot. Bonds2

About tert-butyl 4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-1-carboxylate;1-methyl-3-piperidin-4-yl-7-(trifluoromethyl)indazole;hydrochloride

tert-butyl 4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-1-carboxylate;1-methyl-3-piperidin-4-yl-7-(trifluoromethyl)indazole;hydrochloride (PubChem CID 161473948) has the molecular formula C33H41ClF6N6O2 and a molecular weight of 703.17 g/mol. Its IUPAC name is tert-butyl 4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-1-carboxylate;1-methyl-3-piperidin-4-yl-7-(trifluoromethyl)indazole;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-1-carboxylate;1-methyl-3-piperidin-4-yl-7-(trifluoromethyl)indazole;hydrochloride
PubChem CID161473948
Molecular FormulaC33H41ClF6N6O2
Molecular Weight703.17 g/mol
Exact Mass702.29
IUPAC Nametert-butyl 4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-1-carboxylate;1-methyl-3-piperidin-4-yl-7-(trifluoromethyl)indazole;hydrochloride
SMILESCl.Cn1nc(C2CCN(C(=O)OC(C)(C)C)CC2)c2cccc(C(F)(F)F)c21.Cn1nc(C2CCNCC2)c2cccc(C(F)(F)F)c21
InChIInChI=1S/C19H24F3N3O2.C14H16F3N3.ClH/c1-18(2,3)27-17(26)25-10-8-12(9-11-25)15-13-6-5-7-14(19(20,21)22)16(13)24(4)23-15;1-20-13-10(3-2-4-11(13)14(15,16)17)12(19-20)9-5-7-18-8-6-9;/h5-7,12H,8-11H2,1-4H3;2-4,9,18H,5-8H2,1H3;1H
InChIKeyARHVXVDMNJPBQE-UHFFFAOYSA-N
XLogP8.19
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.17
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[5-[2-ethyl-5-(trifluoromethyl)pyrazol-3-yl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58200618
tert-butyl 4-[5-[2-ethyl-5-(trifluoromethyl)pyrazol-3-yl]-1H-indol-2-yl]piperidine-1-carboxylate
CID 58200660
Tert-butyl 4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-1-carboxylate
CID 58817519
tert-butyl 4-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 67042182
tert-butyl ((3S)-1-{4-[2-(2,4,6-trifluorobenzyl)-7-(trifluoromethyl)-2H-indazol-3-yl]phenyl}pyrrolidin-3-yl)carbamate
CID 86603009
[1-[4-[7-(Trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methylcarbamic acid
CID 87239149
tert-butyl N-[[1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methyl]carbamate
CID 90912773
tert-butyl N-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-yl]carbamate
CID 91098574
tert-butyl (1R,5S)-6-[2-[1-methyl-7-(trifluoromethyl)indazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 117709324
tert-butyl (1S,5R)-6-[2-[7-(1,1-difluoroethyl)-1-methylindazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 117711472
Tert-butyl 6-[2-[7-(1,1-difluoroethyl)-1-methylindazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123958716
Tert-butyl 6-[2-[1-methyl-7-(trifluoromethyl)indazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 132239989

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-1-carboxylate;1-methyl-3-piperidin-4-yl-7-(trifluoromethyl)indazole;hydrochloride?
The IUPAC name of tert-butyl 4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-1-carboxylate;1-methyl-3-piperidin-4-yl-7-(trifluoromethyl)indazole;hydrochloride (CID 161473948) is tert-butyl 4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-1-carboxylate;1-methyl-3-piperidin-4-yl-7-(trifluoromethyl)indazole;hydrochloride.
What is the SMILES notation for tert-butyl 4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-1-carboxylate;1-methyl-3-piperidin-4-yl-7-(trifluoromethyl)indazole;hydrochloride?
The canonical SMILES for tert-butyl 4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-1-carboxylate;1-methyl-3-piperidin-4-yl-7-(trifluoromethyl)indazole;hydrochloride is Cl.Cn1nc(C2CCN(C(=O)OC(C)(C)C)CC2)c2cccc(C(F)(F)F)c21.Cn1nc(C2CCNCC2)c2cccc(C(F)(F)F)c21.
What is the InChIKey of tert-butyl 4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-1-carboxylate;1-methyl-3-piperidin-4-yl-7-(trifluoromethyl)indazole;hydrochloride?
The InChIKey is ARHVXVDMNJPBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O2.C14H16F3N3.ClH/c1-18(2,3)27-17(26)25-10-8-12(9-11-25)15-13-6-5-7-14(19(20,21)22)16(13)24(4)23-15;1-20-13-10(3-2-4-11(13)14(15,16)17)12(19-20)9-5-7-18-8-6-9;/h5-7,12H,8-11H2,1-4H3;2-4,9,18H,5-8H2,1H3;1H.
What are the key properties of tert-butyl 4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-1-carboxylate;1-methyl-3-piperidin-4-yl-7-(trifluoromethyl)indazole;hydrochloride?
tert-butyl 4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-1-carboxylate;1-methyl-3-piperidin-4-yl-7-(trifluoromethyl)indazole;hydrochloride has a molecular weight of 703.17 g/mol, XLogP of 8.19, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-1-carboxylate;1-methyl-3-piperidin-4-yl-7-(trifluoromethyl)indazole;hydrochloride is sourced from PubChem (CID 161473948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).