N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,4-dimethylpiperazin-1-ium-1-yl)acetamide

C32H31F3N9O+ — CID 73052078

IUPACN-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,4-dimethylpiperazin-1-ium-1-yl)acetamide
SMILESCc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(NC(=O)C[N+]3(C)CCN(C)CC3)nc2c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H30F3N9O/c1-21-26(27-11-12-37-43(27)25-9-7-22(18-36)8-10-25)19-42-30(29(21)23-5-4-6-24(17-23)32(33,34)35)39-31(40-42)38-28(45)20-44(3)15-13-41(2)14-16-44/h4-12,17,19H,13-16,20H2,1-3H3/p+1
InChIKeyUESKKXKCTBTJOQ-UHFFFAOYSA-O
MW614.66 g/mol
LogP4.78
Rot. Bonds6

About N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,4-dimethylpiperazin-1-ium-1-yl)acetamide

N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,4-dimethylpiperazin-1-ium-1-yl)acetamide (PubChem CID 73052078) has the molecular formula C32H31F3N9O+ and a molecular weight of 614.66 g/mol. Its IUPAC name is N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,4-dimethylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,4-dimethylpiperazin-1-ium-1-yl)acetamide
PubChem CID73052078
Molecular FormulaC32H31F3N9O+
Molecular Weight614.66 g/mol
Exact Mass614.26
IUPAC NameN-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,4-dimethylpiperazin-1-ium-1-yl)acetamide
SMILESCc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(NC(=O)C[N+]3(C)CCN(C)CC3)nc2c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H30F3N9O/c1-21-26(27-11-12-37-43(27)25-9-7-22(18-36)8-10-25)19-42-30(29(21)23-5-4-6-24(17-23)32(33,34)35)39-31(40-42)38-28(45)20-44(3)15-13-41(2)14-16-44/h4-12,17,19H,13-16,20H2,1-3H3/p+1
InChIKeyUESKKXKCTBTJOQ-UHFFFAOYSA-O
XLogP4.78
TPSA104.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.66
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,4-dimethylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,4-dimethylpiperazin-1-ium-1-yl)acetamide (CID 73052078) is N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,4-dimethylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,4-dimethylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,4-dimethylpiperazin-1-ium-1-yl)acetamide is Cc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(NC(=O)C[N+]3(C)CCN(C)CC3)nc2c1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,4-dimethylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is UESKKXKCTBTJOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H30F3N9O/c1-21-26(27-11-12-37-43(27)25-9-7-22(18-36)8-10-25)19-42-30(29(21)23-5-4-6-24(17-23)32(33,34)35)39-31(40-42)38-28(45)20-44(3)15-13-41(2)14-16-44/h4-12,17,19H,13-16,20H2,1-3H3/p+1.
What are the key properties of N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,4-dimethylpiperazin-1-ium-1-yl)acetamide?
N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,4-dimethylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 614.66 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-(1,4-dimethylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 73052078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).