N-(1-adamantylmethyl)-1-(3-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide

C21H24F3N5O — CID 59579870

IUPACN-(1-adamantylmethyl)-1-(3-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1cccnc1-n1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c(C(F)(F)F)n1
InChIInChI=1S/C21H24F3N5O/c22-21(23,24)17-15(10-29(28-17)18-16(25)2-1-3-26-18)19(30)27-11-20-7-12-4-13(8-20)6-14(5-12)9-20/h1-3,10,12-14H,4-9,11,25H2,(H,27,30)
InChIKeySULATALIJVPMFH-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.81
Rot. Bonds4

About N-(1-adamantylmethyl)-1-(3-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide

N-(1-adamantylmethyl)-1-(3-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 59579870) has the molecular formula C21H24F3N5O and a molecular weight of 419.45 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-1-(3-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-1-(3-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID59579870
Molecular FormulaC21H24F3N5O
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC NameN-(1-adamantylmethyl)-1-(3-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1cccnc1-n1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c(C(F)(F)F)n1
InChIInChI=1S/C21H24F3N5O/c22-21(23,24)17-15(10-29(28-17)18-16(25)2-1-3-26-18)19(30)27-11-20-7-12-4-13(8-20)6-14(5-12)9-20/h1-3,10,12-14H,4-9,11,25H2,(H,27,30)
InChIKeySULATALIJVPMFH-UHFFFAOYSA-N
XLogP3.81
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(1-adamantylmethyl)-1-(3-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-1-(3-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-1-(3-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 59579870) is N-(1-adamantylmethyl)-1-(3-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-1-(3-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-1-(3-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide is Nc1cccnc1-n1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c(C(F)(F)F)n1.
What is the InChIKey of N-(1-adamantylmethyl)-1-(3-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is SULATALIJVPMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O/c22-21(23,24)17-15(10-29(28-17)18-16(25)2-1-3-26-18)19(30)27-11-20-7-12-4-13(8-20)6-14(5-12)9-20/h1-3,10,12-14H,4-9,11,25H2,(H,27,30).
What are the key properties of N-(1-adamantylmethyl)-1-(3-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-(1-adamantylmethyl)-1-(3-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 419.45 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-1-(3-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 59579870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).