tert-butyl N-[6-[4-[[5-chloro-6-(4-methyltriazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamate

C23H21ClF3N9O3 — CID 135137181

About tert-butyl N-[6-[4-[[5-chloro-6-(4-methyltriazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamate

tert-butyl N-[6-[4-[[5-chloro-6-(4-methyltriazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamate (PubChem CID 135137181) has the molecular formula C23H21ClF3N9O3 and a molecular weight of 563.93 g/mol. Its IUPAC name is tert-butyl N-[6-[4-[[5-chloro-6-(4-methyltriazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[4-[[5-chloro-6-(4-methyltriazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamate
• PubChem CID: 135137181
• Molecular Formula: C23H21ClF3N9O3
• Molecular Weight: 563.93 g/mol
• Exact Mass: 563.14
• IUPAC Name: tert-butyl N-[6-[4-[[5-chloro-6-(4-methyltriazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamate
• SMILES: Cc1cnn(-c2ncc(NC(=O)c3cnn(-c4cccc(NC(=O)OC(C)(C)C)n4)c3C(F)(F)F)cc2Cl)n1
• InChI: InChI=1S/C23H21ClF3N9O3/c1-12-9-30-36(34-12)19-15(24)8-13(10-28-19)31-20(37)14-11-29-35(18(14)23(25,26)27)17-7-5-6-16(32-17)33-21(38)39-22(2,3)4/h5-11H,1-4H3,(H,31,37)(H,32,33,38)
• InChIKey: ZWPQGGHVBAZENO-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 141.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.93
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[4-[[5-chloro-6-(4-methyltriazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[6-[4-[[5-chloro-6-(4-methyltriazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamate (CID 135137181) is tert-butyl N-[6-[4-[[5-chloro-6-(4-methyltriazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[4-[[5-chloro-6-(4-methyltriazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[4-[[5-chloro-6-(4-methyltriazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamate is Cc1cnn(-c2ncc(NC(=O)c3cnn(-c4cccc(NC(=O)OC(C)(C)C)n4)c3C(F)(F)F)cc2Cl)n1.

What is the InChIKey of tert-butyl N-[6-[4-[[5-chloro-6-(4-methyltriazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamate?

The InChIKey is ZWPQGGHVBAZENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N9O3/c1-12-9-30-36(34-12)19-15(24)8-13(10-28-19)31-20(37)14-11-29-35(18(14)23(25,26)27)17-7-5-6-16(32-17)33-21(38)39-22(2,3)4/h5-11H,1-4H3,(H,31,37)(H,32,33,38).

What are the key properties of tert-butyl N-[6-[4-[[5-chloro-6-(4-methyltriazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamate?

tert-butyl N-[6-[4-[[5-chloro-6-(4-methyltriazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamate has a molecular weight of 563.93 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[4-[[5-chloro-6-(4-methyltriazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 135137181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).