5-(2,3-dimethylimidazol-4-yl)-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]-1H-indazole-3-carboxamide

C18H20F3N5O — CID 139431499

IUPAC5-(2,3-dimethylimidazol-4-yl)-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]-1H-indazole-3-carboxamide
SMILESCc1ncc(-c2ccc3[nH]nc(C(=O)N[C@@H](C(C)C)C(F)(F)F)c3c2)n1C
InChIInChI=1S/C18H20F3N5O/c1-9(2)16(18(19,20)21)23-17(27)15-12-7-11(5-6-13(12)24-25-15)14-8-22-10(3)26(14)4/h5-9,16H,1-4H3,(H,23,27)(H,24,25)/t16-/m0/s1
InChIKeyJSZUZDVKLVCUAI-INIZCTEOSA-N
MW379.39 g/mol
LogP3.59
Rot. Bonds4

About 5-(2,3-dimethylimidazol-4-yl)-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]-1H-indazole-3-carboxamide

5-(2,3-dimethylimidazol-4-yl)-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]-1H-indazole-3-carboxamide (PubChem CID 139431499) has the molecular formula C18H20F3N5O and a molecular weight of 379.39 g/mol. Its IUPAC name is 5-(2,3-dimethylimidazol-4-yl)-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-(2,3-dimethylimidazol-4-yl)-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]-1H-indazole-3-carboxamide
PubChem CID139431499
Molecular FormulaC18H20F3N5O
Molecular Weight379.39 g/mol
Exact Mass379.16
IUPAC Name5-(2,3-dimethylimidazol-4-yl)-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]-1H-indazole-3-carboxamide
SMILESCc1ncc(-c2ccc3[nH]nc(C(=O)N[C@@H](C(C)C)C(F)(F)F)c3c2)n1C
InChIInChI=1S/C18H20F3N5O/c1-9(2)16(18(19,20)21)23-17(27)15-12-7-11(5-6-13(12)24-25-15)14-8-22-10(3)26(14)4/h5-9,16H,1-4H3,(H,23,27)(H,24,25)/t16-/m0/s1
InChIKeyJSZUZDVKLVCUAI-INIZCTEOSA-N
XLogP3.59
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethylimidazol-4-yl)-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-(2,3-dimethylimidazol-4-yl)-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]-1H-indazole-3-carboxamide (CID 139431499) is 5-(2,3-dimethylimidazol-4-yl)-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-(2,3-dimethylimidazol-4-yl)-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-(2,3-dimethylimidazol-4-yl)-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]-1H-indazole-3-carboxamide is Cc1ncc(-c2ccc3[nH]nc(C(=O)N[C@@H](C(C)C)C(F)(F)F)c3c2)n1C.
What is the InChIKey of 5-(2,3-dimethylimidazol-4-yl)-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]-1H-indazole-3-carboxamide?
The InChIKey is JSZUZDVKLVCUAI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20F3N5O/c1-9(2)16(18(19,20)21)23-17(27)15-12-7-11(5-6-13(12)24-25-15)14-8-22-10(3)26(14)4/h5-9,16H,1-4H3,(H,23,27)(H,24,25)/t16-/m0/s1.
What are the key properties of 5-(2,3-dimethylimidazol-4-yl)-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]-1H-indazole-3-carboxamide?
5-(2,3-dimethylimidazol-4-yl)-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]-1H-indazole-3-carboxamide has a molecular weight of 379.39 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethylimidazol-4-yl)-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 139431499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).