N-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrazole-3-carboxamide

C24H27F3N4O2 — CID 46896678

IUPACN-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)cc1N1CCc2c1cccc2C(F)(F)F
InChIInChI=1S/C24H27F3N4O2/c1-30-20(31-6-5-16-17(24(25,26)27)3-2-4-19(16)31)9-18(29-30)22(32)28-21-14-7-13-8-15(21)12-23(33,10-13)11-14/h2-4,9,13-15,21,33H,5-8,10-12H2,1H3,(H,28,32)
InChIKeyNNOZHMCNOUMECW-UHFFFAOYSA-N
MW460.50 g/mol
LogP3.80
Rot. Bonds3

About N-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrazole-3-carboxamide

N-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrazole-3-carboxamide (PubChem CID 46896678) has the molecular formula C24H27F3N4O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrazole-3-carboxamide
PubChem CID46896678
Molecular FormulaC24H27F3N4O2
Molecular Weight460.50 g/mol
Exact Mass460.21
IUPAC NameN-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)cc1N1CCc2c1cccc2C(F)(F)F
InChIInChI=1S/C24H27F3N4O2/c1-30-20(31-6-5-16-17(24(25,26)27)3-2-4-19(16)31)9-18(29-30)22(32)28-21-14-7-13-8-15(21)12-23(33,10-13)11-14/h2-4,9,13-15,21,33H,5-8,10-12H2,1H3,(H,28,32)
InChIKeyNNOZHMCNOUMECW-UHFFFAOYSA-N
XLogP3.80
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrazole-3-carboxamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrazole-3-carboxamide (CID 46896678) is N-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrazole-3-carboxamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrazole-3-carboxamide is Cn1nc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)cc1N1CCc2c1cccc2C(F)(F)F.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrazole-3-carboxamide?
The InChIKey is NNOZHMCNOUMECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O2/c1-30-20(31-6-5-16-17(24(25,26)27)3-2-4-19(16)31)9-18(29-30)22(32)28-21-14-7-13-8-15(21)12-23(33,10-13)11-14/h2-4,9,13-15,21,33H,5-8,10-12H2,1H3,(H,28,32).
What are the key properties of N-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrazole-3-carboxamide?
N-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrazole-3-carboxamide has a molecular weight of 460.50 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2-adamantyl)-1-methyl-5-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 46896678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).