tert-butyl 2-[5-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinolin-1-yl]azetidine-1-carboxylate

C29H25ClF3N9O3 — CID 134610121

About tert-butyl 2-[5-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinolin-1-yl]azetidine-1-carboxylate

tert-butyl 2-[5-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinolin-1-yl]azetidine-1-carboxylate (PubChem CID 134610121) has the molecular formula C29H25ClF3N9O3 and a molecular weight of 640.03 g/mol. Its IUPAC name is tert-butyl 2-[5-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinolin-1-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinolin-1-yl]azetidine-1-carboxylate
• PubChem CID: 134610121
• Molecular Formula: C29H25ClF3N9O3
• Molecular Weight: 640.03 g/mol
• Exact Mass: 639.17
• IUPAC Name: tert-butyl 2-[5-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinolin-1-yl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC1c1nccc2c(-n3ncc(C(=O)Nc4cnc(-n5nccn5)c(Cl)c4)c3C(F)(F)F)cccc12
• InChI: InChI=1S/C29H25ClF3N9O3/c1-28(2,3)45-27(44)40-12-8-22(40)23-18-5-4-6-21(17(18)7-9-34-23)41-24(29(31,32)33)19(15-38-41)26(43)39-16-13-20(30)25(35-14-16)42-36-10-11-37-42/h4-7,9-11,13-15,22H,8,12H2,1-3H3,(H,39,43)
• InChIKey: OBJPEBZETQHJHY-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 132.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.03
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinolin-1-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[5-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinolin-1-yl]azetidine-1-carboxylate (CID 134610121) is tert-butyl 2-[5-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinolin-1-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[5-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinolin-1-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[5-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinolin-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC1c1nccc2c(-n3ncc(C(=O)Nc4cnc(-n5nccn5)c(Cl)c4)c3C(F)(F)F)cccc12.

What is the InChIKey of tert-butyl 2-[5-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinolin-1-yl]azetidine-1-carboxylate?

The InChIKey is OBJPEBZETQHJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3N9O3/c1-28(2,3)45-27(44)40-12-8-22(40)23-18-5-4-6-21(17(18)7-9-34-23)41-24(29(31,32)33)19(15-38-41)26(43)39-16-13-20(30)25(35-14-16)42-36-10-11-37-42/h4-7,9-11,13-15,22H,8,12H2,1-3H3,(H,39,43).

What are the key properties of tert-butyl 2-[5-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinolin-1-yl]azetidine-1-carboxylate?

tert-butyl 2-[5-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinolin-1-yl]azetidine-1-carboxylate has a molecular weight of 640.03 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinolin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 134610121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).