(5S)-N-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide

C17H22F3N5O2 — CID 97089543

IUPAC(5S)-N-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCc2[nH]nc(C(F)(F)F)c2C1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C17H22F3N5O2/c1-8(14-22-15(25-27-14)16(2,3)4)21-13(26)9-5-6-11-10(7-9)12(24-23-11)17(18,19)20/h8-9H,5-7H2,1-4H3,(H,21,26)(H,23,24)/t8-,9-/m0/s1
InChIKeyDZJULZVQXKCUHF-IUCAKERBSA-N
MW385.39 g/mol
LogP3.09
Rot. Bonds3

About (5S)-N-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide

(5S)-N-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide (PubChem CID 97089543) has the molecular formula C17H22F3N5O2 and a molecular weight of 385.39 g/mol. Its IUPAC name is (5S)-N-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide
PubChem CID97089543
Molecular FormulaC17H22F3N5O2
Molecular Weight385.39 g/mol
Exact Mass385.17
IUPAC Name(5S)-N-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCc2[nH]nc(C(F)(F)F)c2C1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C17H22F3N5O2/c1-8(14-22-15(25-27-14)16(2,3)4)21-13(26)9-5-6-11-10(7-9)12(24-23-11)17(18,19)20/h8-9H,5-7H2,1-4H3,(H,21,26)(H,23,24)/t8-,9-/m0/s1
InChIKeyDZJULZVQXKCUHF-IUCAKERBSA-N
XLogP3.09
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5S)-N-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide?
The IUPAC name of (5S)-N-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide (CID 97089543) is (5S)-N-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for (5S)-N-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide?
The canonical SMILES for (5S)-N-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide is C[C@H](NC(=O)[C@H]1CCc2[nH]nc(C(F)(F)F)c2C1)c1nc(C(C)(C)C)no1.
What is the InChIKey of (5S)-N-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide?
The InChIKey is DZJULZVQXKCUHF-IUCAKERBSA-N. The full InChI is InChI=1S/C17H22F3N5O2/c1-8(14-22-15(25-27-14)16(2,3)4)21-13(26)9-5-6-11-10(7-9)12(24-23-11)17(18,19)20/h8-9H,5-7H2,1-4H3,(H,21,26)(H,23,24)/t8-,9-/m0/s1.
What are the key properties of (5S)-N-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide?
(5S)-N-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide has a molecular weight of 385.39 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 97089543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).