tert-butyl N-[4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate

C24H26F3N7O2 — CID 90918544

IUPACtert-butyl N-[4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCc1cn(-c2ccc3[nH]ncc3c2)nn1)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C24H26F3N7O2/c1-23(2,3)36-22(35)30-17(10-15-4-9-21(28-12-15)24(25,26)27)5-6-18-14-34(33-31-18)19-7-8-20-16(11-19)13-29-32-20/h4,7-9,11-14,17H,5-6,10H2,1-3H3,(H,29,32)(H,30,35)
InChIKeyAMSSMTRDMOOEGJ-UHFFFAOYSA-N
MW501.51 g/mol
LogP4.63
Rot. Bonds7

About tert-butyl N-[4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate

tert-butyl N-[4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate (PubChem CID 90918544) has the molecular formula C24H26F3N7O2 and a molecular weight of 501.51 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate
PubChem CID90918544
Molecular FormulaC24H26F3N7O2
Molecular Weight501.51 g/mol
Exact Mass501.21
IUPAC Nametert-butyl N-[4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCc1cn(-c2ccc3[nH]ncc3c2)nn1)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C24H26F3N7O2/c1-23(2,3)36-22(35)30-17(10-15-4-9-21(28-12-15)24(25,26)27)5-6-18-14-34(33-31-18)19-7-8-20-16(11-19)13-29-32-20/h4,7-9,11-14,17H,5-6,10H2,1-3H3,(H,29,32)(H,30,35)
InChIKeyAMSSMTRDMOOEGJ-UHFFFAOYSA-N
XLogP4.63
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid
CID 67533512
tert-butyl-[(2R)-4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid
CID 67062685
tert-butyl N-[1-[6-(trifluoromethyl)-3-pyridinyl]hex-5-yn-2-yl]carbamate
CID 76673398
tert-butyl N-[(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate
CID 86636677
(2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;hydrochloride
CID 159283356
tert-butyl N-(1H-indazol-5-ylmethyl)carbamate
CID 59462463
tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamate
CID 68992686
tert-butyl N-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]carbamate
CID 137356809
(4-bromo-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid
CID 67447752
N-[2-(4-chlorophenyl)ethyl]-1-(1H-indazol-5-yl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 117074257
(5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid
CID 67448498
5-[4-(phenoxymethyl)triazol-1-yl]-1H-indazole;prop-2-ynylbenzene
CID 160955332

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate (CID 90918544) is tert-butyl N-[4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCc1cn(-c2ccc3[nH]ncc3c2)nn1)Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of tert-butyl N-[4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate?
The InChIKey is AMSSMTRDMOOEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O2/c1-23(2,3)36-22(35)30-17(10-15-4-9-21(28-12-15)24(25,26)27)5-6-18-14-34(33-31-18)19-7-8-20-16(11-19)13-29-32-20/h4,7-9,11-14,17H,5-6,10H2,1-3H3,(H,29,32)(H,30,35).
What are the key properties of tert-butyl N-[4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate?
tert-butyl N-[4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate has a molecular weight of 501.51 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate is sourced from PubChem (CID 90918544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).