[6-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamic acid

C18H11ClF3N9O3 — CID 134610250

About [6-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamic acid

[6-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamic acid (PubChem CID 134610250) has the molecular formula C18H11ClF3N9O3 and a molecular weight of 493.79 g/mol. Its IUPAC name is [6-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamic acid.

Molecular Properties

• Compound Name: [6-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamic acid
• PubChem CID: 134610250
• Molecular Formula: C18H11ClF3N9O3
• Molecular Weight: 493.79 g/mol
• Exact Mass: 493.06
• IUPAC Name: [6-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamic acid
• SMILES: O=C(O)Nc1cccc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)n1
• InChI: InChI=1S/C18H11ClF3N9O3/c19-11-6-9(7-23-15(11)31-24-4-5-25-31)27-16(32)10-8-26-30(14(10)18(20,21)22)13-3-1-2-12(28-13)29-17(33)34/h1-8H,(H,27,32)(H,28,29)(H,33,34)
• InChIKey: MYKBZXLHAIRWIN-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 152.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.79
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [6-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamic acid (CID 134610250) is [6-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamic acid.

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

The canonical SMILES for [6-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamic acid is O=C(O)Nc1cccc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)n1.

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

The InChIKey is MYKBZXLHAIRWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N9O3/c19-11-6-9(7-23-15(11)31-24-4-5-25-31)27-16(32)10-8-26-30(14(10)18(20,21)22)13-3-1-2-12(28-13)29-17(33)34/h1-8H,(H,27,32)(H,28,29)(H,33,34).

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

[6-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamic acid has a molecular weight of 493.79 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 134610250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).