2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine

C30H28ClF5N10O2 — CID 169090553

About 2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine

2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine (PubChem CID 169090553) has the molecular formula C30H28ClF5N10O2 and a molecular weight of 691.07 g/mol. Its IUPAC name is 2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine
• PubChem CID: 169090553
• Molecular Formula: C30H28ClF5N10O2
• Molecular Weight: 691.07 g/mol
• Exact Mass: 690.20
• IUPAC Name: 2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine
• SMILES: C[C@H]1CN(c2ncc(F)c(OCc3ccc(Cl)cc3F)n2)CCN1Cc1nc2cc(-c3n[nH]c(C(F)(F)F)n3)cnc2n1C[C@@H]1CCO1
• InChI: InChI=1S/C30H28ClF5N10O2/c1-16-12-45(29-38-11-22(33)27(41-29)48-15-17-2-3-19(31)9-21(17)32)6-5-44(16)14-24-39-23-8-18(25-40-28(43-42-25)30(34,35)36)10-37-26(23)46(24)13-20-4-7-47-20/h2-3,8-11,16,20H,4-7,12-15H2,1H3,(H,40,42,43)/t16-,20-/m0/s1
• InChIKey: ARRJBWAGDRDQRU-JXFKEZNVSA-N
• XLogP: 5.04
• TPSA: 123.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.07
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine?

The IUPAC name of 2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine (CID 169090553) is 2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine.

What is the SMILES notation for 2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine?

The canonical SMILES for 2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine is C[C@H]1CN(c2ncc(F)c(OCc3ccc(Cl)cc3F)n2)CCN1Cc1nc2cc(-c3n[nH]c(C(F)(F)F)n3)cnc2n1C[C@@H]1CCO1.

What is the InChIKey of 2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine?

The InChIKey is ARRJBWAGDRDQRU-JXFKEZNVSA-N. The full InChI is InChI=1S/C30H28ClF5N10O2/c1-16-12-45(29-38-11-22(33)27(41-29)48-15-17-2-3-19(31)9-21(17)32)6-5-44(16)14-24-39-23-8-18(25-40-28(43-42-25)30(34,35)36)10-37-26(23)46(24)13-20-4-7-47-20/h2-3,8-11,16,20H,4-7,12-15H2,1H3,(H,40,42,43)/t16-,20-/m0/s1.

What are the key properties of 2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine?

2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine has a molecular weight of 691.07 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 169090553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).