N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

C22H21F3N4OS — CID 55624911

IUPACN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESO=C(CSc1ccc(C(F)(F)F)cn1)NC1CCCc2c1cnn2Cc1ccccc1
InChIInChI=1S/C22H21F3N4OS/c23-22(24,25)16-9-10-21(26-11-16)31-14-20(30)28-18-7-4-8-19-17(18)12-27-29(19)13-15-5-2-1-3-6-15/h1-3,5-6,9-12,18H,4,7-8,13-14H2,(H,28,30)
InChIKeyDEBJRQTXIXMRHH-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.63
Rot. Bonds6

About N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 55624911) has the molecular formula C22H21F3N4OS and a molecular weight of 446.50 g/mol. Its IUPAC name is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID55624911
Molecular FormulaC22H21F3N4OS
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESO=C(CSc1ccc(C(F)(F)F)cn1)NC1CCCc2c1cnn2Cc1ccccc1
InChIInChI=1S/C22H21F3N4OS/c23-22(24,25)16-9-10-21(26-11-16)31-14-20(30)28-18-7-4-8-19-17(18)12-27-29(19)13-15-5-2-1-3-6-15/h1-3,5-6,9-12,18H,4,7-8,13-14H2,(H,28,30)
InChIKeyDEBJRQTXIXMRHH-UHFFFAOYSA-N
XLogP4.63
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-hydroxyphenyl)acetamide
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CID 86989860
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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (CID 55624911) is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is O=C(CSc1ccc(C(F)(F)F)cn1)NC1CCCc2c1cnn2Cc1ccccc1.
What is the InChIKey of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is DEBJRQTXIXMRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4OS/c23-22(24,25)16-9-10-21(26-11-16)31-14-20(30)28-18-7-4-8-19-17(18)12-27-29(19)13-15-5-2-1-3-6-15/h1-3,5-6,9-12,18H,4,7-8,13-14H2,(H,28,30).
What are the key properties of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 446.50 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 55624911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).