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

C22H19ClF3N9O3 — CID 135132401

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

tert-butyl N-[6-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamate (PubChem CID 135132401) has the molecular formula C22H19ClF3N9O3 and a molecular weight of 549.90 g/mol. Its IUPAC name is tert-butyl N-[6-[4-[[5-chloro-6-(triazol-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-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamate
• PubChem CID: 135132401
• Molecular Formula: C22H19ClF3N9O3
• Molecular Weight: 549.90 g/mol
• Exact Mass: 549.13
• IUPAC Name: tert-butyl N-[6-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cccc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)n1
• InChI: InChI=1S/C22H19ClF3N9O3/c1-21(2,3)38-20(37)33-15-5-4-6-16(32-15)34-17(22(24,25)26)13(11-30-34)19(36)31-12-9-14(23)18(27-10-12)35-28-7-8-29-35/h4-11H,1-3H3,(H,31,36)(H,32,33,37)
• InChIKey: GRTBJKPTXNPJPN-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 141.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.90
LogP ≤ 5	4.51
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-(triazol-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-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamate (CID 135132401) is tert-butyl N-[6-[4-[[5-chloro-6-(triazol-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-(triazol-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-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)n1.

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

The InChIKey is GRTBJKPTXNPJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N9O3/c1-21(2,3)38-20(37)33-15-5-4-6-16(32-15)34-17(22(24,25)26)13(11-30-34)19(36)31-12-9-14(23)18(27-10-12)35-28-7-8-29-35/h4-11H,1-3H3,(H,31,36)(H,32,33,37).

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

tert-butyl N-[6-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamate has a molecular weight of 549.90 g/mol, XLogP of 4.51, 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-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 135132401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).