2-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

C22H22ClF4N7O3 — CID 163496948

About 2-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

2-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 163496948) has the molecular formula C22H22ClF4N7O3 and a molecular weight of 543.91 g/mol. Its IUPAC name is 2-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• PubChem CID: 163496948
• Molecular Formula: C22H22ClF4N7O3
• Molecular Weight: 543.91 g/mol
• Exact Mass: 543.14
• IUPAC Name: 2-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• SMILES: CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Nc4c(C)ccnc4Cl)nn(C)c3c2F)c1=O
• InChI: InChI=1S/C22H22ClF4N7O3/c1-5-33-14(9-35)30-34(21(33)36)12-8-13(37-11(3)22(25,26)27)15-18(16(12)24)32(4)31-20(15)29-17-10(2)6-7-28-19(17)23/h6-8,11,35H,5,9H2,1-4H3,(H,29,31)/t11-/m0/s1
• InChIKey: CRNSMYXNZFUKRX-NSHDSACASA-N
• XLogP: 4.00
• TPSA: 112.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.91
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The IUPAC name of 2-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 163496948) is 2-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The canonical SMILES for 2-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Nc4c(C)ccnc4Cl)nn(C)c3c2F)c1=O.

What is the InChIKey of 2-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The InChIKey is CRNSMYXNZFUKRX-NSHDSACASA-N. The full InChI is InChI=1S/C22H22ClF4N7O3/c1-5-33-14(9-35)30-34(21(33)36)12-8-13(37-11(3)22(25,26)27)15-18(16(12)24)32(4)31-20(15)29-17-10(2)6-7-28-19(17)23/h6-8,11,35H,5,9H2,1-4H3,(H,29,31)/t11-/m0/s1.

What are the key properties of 2-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

2-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 543.91 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 163496948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).