tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-amine

C41H34F6N8O2 — CID 163465796

IUPACtert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-amine
SMILESCC(C)(C)OC(=O)Nc1c[nH]c2ccc(-c3cnn(-c4ccc(C(F)(F)F)cc4)c3)cc12.Nc1c[nH]c2ccc(-c3cnn(-c4ccc(C(F)(F)F)cc4)c3)cc12
InChIInChI=1S/C23H21F3N4O2.C18H13F3N4/c1-22(2,3)32-21(31)29-20-12-27-19-9-4-14(10-18(19)20)15-11-28-30(13-15)17-7-5-16(6-8-17)23(24,25)26;19-18(20,21)13-2-4-14(5-3-13)25-10-12(8-24-25)11-1-6-17-15(7-11)16(22)9-23-17/h4-13,27H,1-3H3,(H,29,31);1-10,23H,22H2
InChIKeyBSMDEDALRLXIBB-UHFFFAOYSA-N
MW784.77 g/mol
LogP11.01
Rot. Bonds5

About tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-amine

tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-amine (PubChem CID 163465796) has the molecular formula C41H34F6N8O2 and a molecular weight of 784.77 g/mol. Its IUPAC name is tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-amine.

Molecular Properties

Compound Nametert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-amine
PubChem CID163465796
Molecular FormulaC41H34F6N8O2
Molecular Weight784.77 g/mol
Exact Mass784.27
IUPAC Nametert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-amine
SMILESCC(C)(C)OC(=O)Nc1c[nH]c2ccc(-c3cnn(-c4ccc(C(F)(F)F)cc4)c3)cc12.Nc1c[nH]c2ccc(-c3cnn(-c4ccc(C(F)(F)F)cc4)c3)cc12
InChIInChI=1S/C23H21F3N4O2.C18H13F3N4/c1-22(2,3)32-21(31)29-20-12-27-19-9-4-14(10-18(19)20)15-11-28-30(13-15)17-7-5-16(6-8-17)23(24,25)26;19-18(20,21)13-2-4-14(5-3-13)25-10-12(8-24-25)11-1-6-17-15(7-11)16(22)9-23-17/h4-13,27H,1-3H3,(H,29,31);1-10,23H,22H2
InChIKeyBSMDEDALRLXIBB-UHFFFAOYSA-N
XLogP11.01
TPSA131.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.77
LogP ≤ 511.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-(2,6-dimethylphenyl)-3-(1H-indol-5-yl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 137351731
tert-butyl 2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate
CID 145744896
Synthesis of N1-(5-(1-(4-ethylphenyl)-1H-pyrazol-4-yl)-1H-indol-3-yl)-N2-(2,2,2-trifluoroethyl)oxalamide
CID 164573373
N-(2,2-difluoroethyl)-N'-{5-[1-(4-ethylphenyl)-1H-pyrazol-4-yl]-1H-indol-3-yl}ethanediamide
CID 164573400
N1-methyl-N2-(5-(1-(4-(trifluoromethyl) phenyl)-1H-pyrazol-4-yl)-1H-indol-3-yl)oxalamide
CID 164573407
N'-{5-[1-(4-ethylphenyl)-1H-pyrazol-4-yl]-1H-indol-3-yl}-N-(3,3,3-trifluoropropyl) ethanediamide
CID 164573414
4-[5-(6-Fluoro-1H-indol-3-yl)-indazol-2-ylmethyl]-piperidine-1-carboxylic acid tert-butyl ester
CID 118382278
tert-butyl 4-(3-(5-(6-fluoro-1H-indol-3-yl)-1H-indazol-1-yl)propanoyl)piperazine-1-carboxylate
CID 118382302
tert-butyl 4-(5-(6-fluoro-1H-indol-3-yl)-2H-indazol-2-yl)piperidine-1-carboxylate
CID 118382494
tert-butyl 4-((5-(6-fluoro-1H-indol-3-yl)-1H-indazol-1-yl)methyl)piperidine-1-carboxylate
CID 118382647
tert-butyl 4-(5-(6-fluoro-1H-indol-3-yl)-1H-indazol-1-yl)piperidine-1-carboxylate
CID 118382763
tert-butyl 3-ethyl-7-fluoro-5-[1-[4-[7-fluoro-5-(1-methylpyrazol-4-yl)-1H-indazol-2-ium-2-yl]-3-methylbutyl]pyrazol-4-yl]indazole-1-carboxylate
CID 123379693

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-amine?
The IUPAC name of tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-amine (CID 163465796) is tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-amine.
What is the SMILES notation for tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-amine?
The canonical SMILES for tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-amine is CC(C)(C)OC(=O)Nc1c[nH]c2ccc(-c3cnn(-c4ccc(C(F)(F)F)cc4)c3)cc12.Nc1c[nH]c2ccc(-c3cnn(-c4ccc(C(F)(F)F)cc4)c3)cc12.
What is the InChIKey of tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-amine?
The InChIKey is BSMDEDALRLXIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2.C18H13F3N4/c1-22(2,3)32-21(31)29-20-12-27-19-9-4-14(10-18(19)20)15-11-28-30(13-15)17-7-5-16(6-8-17)23(24,25)26;19-18(20,21)13-2-4-14(5-3-13)25-10-12(8-24-25)11-1-6-17-15(7-11)16(22)9-23-17/h4-13,27H,1-3H3,(H,29,31);1-10,23H,22H2.
What are the key properties of tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-amine?
tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-amine has a molecular weight of 784.77 g/mol, XLogP of 11.01, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]carbamate;5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-amine is sourced from PubChem (CID 163465796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).