1-(3-chloro-2-pyridinyl)-N-[2-[(dimethylcarbamoylamino)carbamoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane

C26H33ClF3N7O3 — CID 143438840

About 1-(3-chloro-2-pyridinyl)-N-[2-[(dimethylcarbamoylamino)carbamoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane

1-(3-chloro-2-pyridinyl)-N-[2-[(dimethylcarbamoylamino)carbamoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane (PubChem CID 143438840) has the molecular formula C26H33ClF3N7O3 and a molecular weight of 584.04 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[2-[(dimethylcarbamoylamino)carbamoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[2-[(dimethylcarbamoylamino)carbamoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane
• PubChem CID: 143438840
• Molecular Formula: C26H33ClF3N7O3
• Molecular Weight: 584.04 g/mol
• Exact Mass: 583.23
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[2-[(dimethylcarbamoylamino)carbamoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane
• SMILES: CC.CC.Cc1cc(C)c(NC(=O)c2cc(C(F)(F)F)nn2-c2ncccc2Cl)c(C(=O)NNC(=O)N(C)C)c1
• InChI: InChI=1S/C22H21ClF3N7O3.2C2H6/c1-11-8-12(2)17(13(9-11)19(34)29-30-21(36)32(3)4)28-20(35)15-10-16(22(24,25)26)31-33(15)18-14(23)6-5-7-27-18;2*1-2/h5-10H,1-4H3,(H,28,35)(H,29,34)(H,30,36);2*1-2H3
• InChIKey: DHXRFWHMUSPLFE-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 121.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.04
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2-[(dimethylcarbamoylamino)carbamoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2-[(dimethylcarbamoylamino)carbamoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane (CID 143438840) is 1-(3-chloro-2-pyridinyl)-N-[2-[(dimethylcarbamoylamino)carbamoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane.

What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[2-[(dimethylcarbamoylamino)carbamoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane?

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[2-[(dimethylcarbamoylamino)carbamoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane is CC.CC.Cc1cc(C)c(NC(=O)c2cc(C(F)(F)F)nn2-c2ncccc2Cl)c(C(=O)NNC(=O)N(C)C)c1.

What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[2-[(dimethylcarbamoylamino)carbamoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane?

The InChIKey is DHXRFWHMUSPLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N7O3.2C2H6/c1-11-8-12(2)17(13(9-11)19(34)29-30-21(36)32(3)4)28-20(35)15-10-16(22(24,25)26)31-33(15)18-14(23)6-5-7-27-18;2*1-2/h5-10H,1-4H3,(H,28,35)(H,29,34)(H,30,36);2*1-2H3.

What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[2-[(dimethylcarbamoylamino)carbamoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane?

1-(3-chloro-2-pyridinyl)-N-[2-[(dimethylcarbamoylamino)carbamoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane has a molecular weight of 584.04 g/mol, XLogP of 5.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-N-[2-[(dimethylcarbamoylamino)carbamoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane is sourced from PubChem (CID 143438840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).