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

C22H18ClF4N9O3 — CID 175386432

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

[4-tert-butyl-6-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-3-fluoro-2-pyridinyl] carbamate (PubChem CID 175386432) has the molecular formula C22H18ClF4N9O3 and a molecular weight of 567.89 g/mol. Its IUPAC name is [4-tert-butyl-6-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-3-fluoro-2-pyridinyl] carbamate.

Molecular Properties

• Compound Name: [4-tert-butyl-6-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-3-fluoro-2-pyridinyl] carbamate
• PubChem CID: 175386432
• Molecular Formula: C22H18ClF4N9O3
• Molecular Weight: 567.89 g/mol
• Exact Mass: 567.12
• IUPAC Name: [4-tert-butyl-6-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-3-fluoro-2-pyridinyl] carbamate
• SMILES: CC(C)(C)c1cc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)nc(OC(N)=O)c1F
• InChI: InChI=1S/C22H18ClF4N9O3/c1-21(2,3)12-7-14(34-19(15(12)24)39-20(28)38)35-16(22(25,26)27)11(9-32-35)18(37)33-10-6-13(23)17(29-8-10)36-30-4-5-31-36/h4-9H,1-3H3,(H2,28,38)(H,33,37)
• InChIKey: SPKGSUCDNXLZIS-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 155.73 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	567.89
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [4-tert-butyl-6-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-3-fluoro-2-pyridinyl] carbamate (CID 175386432) is [4-tert-butyl-6-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-3-fluoro-2-pyridinyl] carbamate.

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

The canonical SMILES for [4-tert-butyl-6-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-3-fluoro-2-pyridinyl] carbamate is CC(C)(C)c1cc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)nc(OC(N)=O)c1F.

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

The InChIKey is SPKGSUCDNXLZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF4N9O3/c1-21(2,3)12-7-14(34-19(15(12)24)39-20(28)38)35-16(22(25,26)27)11(9-32-35)18(37)33-10-6-13(23)17(29-8-10)36-30-4-5-31-36/h4-9H,1-3H3,(H2,28,38)(H,33,37).

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

[4-tert-butyl-6-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-3-fluoro-2-pyridinyl] carbamate has a molecular weight of 567.89 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-tert-butyl-6-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-3-fluoro-2-pyridinyl] carbamate is sourced from PubChem (CID 175386432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).