N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide

C20H20F3N5O2 — CID 56836860

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C20H20F3N5O2/c1-12-7-18(24)27-13(2)17(12)9-25-19(29)15-8-26-28(11-15)10-14-3-5-16(6-4-14)30-20(21,22)23/h3-8,11H,9-10H2,1-2H3,(H2,24,27)(H,25,29)
InChIKeyHRLLYAUDNOMZTA-UHFFFAOYSA-N
MW419.41 g/mol
LogP3.35
Rot. Bonds6

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 56836860) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID56836860
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C20H20F3N5O2/c1-12-7-18(24)27-13(2)17(12)9-25-19(29)15-8-26-28(11-15)10-14-3-5-16(6-4-14)30-20(21,22)23/h3-8,11H,9-10H2,1-2H3,(H2,24,27)(H,25,29)
InChIKeyHRLLYAUDNOMZTA-UHFFFAOYSA-N
XLogP3.35
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide (CID 56836860) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is HRLLYAUDNOMZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-12-7-18(24)27-13(2)17(12)9-25-19(29)15-8-26-28(11-15)10-14-3-5-16(6-4-14)30-20(21,22)23/h3-8,11H,9-10H2,1-2H3,(H2,24,27)(H,25,29).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 419.41 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 56836860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).