3-amino-4-[5-chloro-2-fluoro-4-[[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]-5-ethynylpyridine-2-carboxamide

C23H13ClF4N8O2 — CID 166462779

About 3-amino-4-[5-chloro-2-fluoro-4-[[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]-5-ethynylpyridine-2-carboxamide

3-amino-4-[5-chloro-2-fluoro-4-[[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]-5-ethynylpyridine-2-carboxamide (PubChem CID 166462779) has the molecular formula C23H13ClF4N8O2 and a molecular weight of 544.86 g/mol. Its IUPAC name is 3-amino-4-[5-chloro-2-fluoro-4-[[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]-5-ethynylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-4-[5-chloro-2-fluoro-4-[[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]-5-ethynylpyridine-2-carboxamide
• PubChem CID: 166462779
• Molecular Formula: C23H13ClF4N8O2
• Molecular Weight: 544.86 g/mol
• Exact Mass: 544.08
• IUPAC Name: 3-amino-4-[5-chloro-2-fluoro-4-[[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]-5-ethynylpyridine-2-carboxamide
• SMILES: C#Cc1cnc(C(N)=O)c(N)c1-c1cc(Cl)c(C(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cc1F
• InChI: InChI=1S/C23H13ClF4N8O2/c1-2-10-8-31-19(20(30)37)18(29)17(10)13-6-15(24)12(7-16(13)25)22(38)35-11-5-14(23(26,27)28)21(32-9-11)36-33-3-4-34-36/h1,3-9H,29H2,(H2,30,37)(H,35,38)
• InChIKey: WSRWFDOBVTYCND-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 154.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.86
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[5-chloro-2-fluoro-4-[[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]-5-ethynylpyridine-2-carboxamide?

The IUPAC name of 3-amino-4-[5-chloro-2-fluoro-4-[[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]-5-ethynylpyridine-2-carboxamide (CID 166462779) is 3-amino-4-[5-chloro-2-fluoro-4-[[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]-5-ethynylpyridine-2-carboxamide.

What is the SMILES notation for 3-amino-4-[5-chloro-2-fluoro-4-[[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]-5-ethynylpyridine-2-carboxamide?

The canonical SMILES for 3-amino-4-[5-chloro-2-fluoro-4-[[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]-5-ethynylpyridine-2-carboxamide is C#Cc1cnc(C(N)=O)c(N)c1-c1cc(Cl)c(C(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cc1F.

What is the InChIKey of 3-amino-4-[5-chloro-2-fluoro-4-[[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]-5-ethynylpyridine-2-carboxamide?

The InChIKey is WSRWFDOBVTYCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF4N8O2/c1-2-10-8-31-19(20(30)37)18(29)17(10)13-6-15(24)12(7-16(13)25)22(38)35-11-5-14(23(26,27)28)21(32-9-11)36-33-3-4-34-36/h1,3-9H,29H2,(H2,30,37)(H,35,38).

What are the key properties of 3-amino-4-[5-chloro-2-fluoro-4-[[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]-5-ethynylpyridine-2-carboxamide?

3-amino-4-[5-chloro-2-fluoro-4-[[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]-5-ethynylpyridine-2-carboxamide has a molecular weight of 544.86 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[5-chloro-2-fluoro-4-[[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]-5-ethynylpyridine-2-carboxamide is sourced from PubChem (CID 166462779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).