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

C24H26F3N7O2 — CID 67062685

IUPACtert-butyl-[(2R)-4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](CCc1cn(-c2ccc3[nH]ncc3c2)nn1)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C24H26F3N7O2/c1-23(2,3)34(22(35)36)19(10-15-4-9-21(28-12-15)24(25,26)27)6-5-17-14-33(32-30-17)18-7-8-20-16(11-18)13-29-31-20/h4,7-9,11-14,19H,5-6,10H2,1-3H3,(H,29,31)(H,35,36)/t19-/m1/s1
InChIKeyRGIMSFWRLKZKEY-LJQANCHMSA-N
MW501.51 g/mol
LogP4.88
Rot. Bonds7

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

tert-butyl-[(2R)-4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid (PubChem CID 67062685) has the molecular formula C24H26F3N7O2 and a molecular weight of 501.51 g/mol. Its IUPAC name is tert-butyl-[(2R)-4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2R)-4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid
PubChem CID67062685
Molecular FormulaC24H26F3N7O2
Molecular Weight501.51 g/mol
Exact Mass501.21
IUPAC Nametert-butyl-[(2R)-4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H](CCc1cn(-c2ccc3[nH]ncc3c2)nn1)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C24H26F3N7O2/c1-23(2,3)34(22(35)36)19(10-15-4-9-21(28-12-15)24(25,26)27)6-5-17-14-33(32-30-17)18-7-8-20-16(11-18)13-29-31-20/h4,7-9,11-14,19H,5-6,10H2,1-3H3,(H,29,31)(H,35,36)/t19-/m1/s1
InChIKeyRGIMSFWRLKZKEY-LJQANCHMSA-N
XLogP4.88
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2R)-4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid (CID 67062685) is tert-butyl-[(2R)-4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2R)-4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2R)-4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H](CCc1cn(-c2ccc3[nH]ncc3c2)nn1)Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of tert-butyl-[(2R)-4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid?
The InChIKey is RGIMSFWRLKZKEY-LJQANCHMSA-N. The full InChI is InChI=1S/C24H26F3N7O2/c1-23(2,3)34(22(35)36)19(10-15-4-9-21(28-12-15)24(25,26)27)6-5-17-14-33(32-30-17)18-7-8-20-16(11-18)13-29-31-20/h4,7-9,11-14,19H,5-6,10H2,1-3H3,(H,29,31)(H,35,36)/t19-/m1/s1.
What are the key properties of tert-butyl-[(2R)-4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid?
tert-butyl-[(2R)-4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid has a molecular weight of 501.51 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamic acid is sourced from PubChem (CID 67062685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).