N-[5-chloro-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C22H18Cl2F3N5O4 — CID 59022745

About N-[5-chloro-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[5-chloro-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 59022745) has the molecular formula C22H18Cl2F3N5O4 and a molecular weight of 544.32 g/mol. Its IUPAC name is N-[5-chloro-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 59022745
• Molecular Formula: C22H18Cl2F3N5O4
• Molecular Weight: 544.32 g/mol
• Exact Mass: 543.07
• IUPAC Name: N-[5-chloro-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: CC(C)NC(=O)c1cc2c(c(Cl)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl)OCCO2
• InChI: InChI=1S/C22H18Cl2F3N5O4/c1-10(2)29-20(33)11-8-14-18(36-7-6-35-14)16(24)17(11)30-21(34)13-9-15(22(25,26)27)31-32(13)19-12(23)4-3-5-28-19/h3-5,8-10H,6-7H2,1-2H3,(H,29,33)(H,30,34)
• InChIKey: GYMZDLKAPOIMNT-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.32
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of N-[5-chloro-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 59022745) is N-[5-chloro-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for N-[5-chloro-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for N-[5-chloro-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is CC(C)NC(=O)c1cc2c(c(Cl)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl)OCCO2.

What is the InChIKey of N-[5-chloro-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is GYMZDLKAPOIMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N5O4/c1-10(2)29-20(33)11-8-14-18(36-7-6-35-14)16(24)17(11)30-21(34)13-9-15(22(25,26)27)31-32(13)19-12(23)4-3-5-28-19/h3-5,8-10H,6-7H2,1-2H3,(H,29,33)(H,30,34).

What are the key properties of N-[5-chloro-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

N-[5-chloro-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 544.32 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 59022745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).