tert-butyl 3-[7-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C28H30ClF4N5O6S — CID 169000207

About tert-butyl 3-[7-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169000207) has the molecular formula C28H30ClF4N5O6S and a molecular weight of 676.09 g/mol. Its IUPAC name is tert-butyl 3-[7-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 169000207
• Molecular Formula: C28H30ClF4N5O6S
• Molecular Weight: 676.09 g/mol
• Exact Mass: 675.15
• IUPAC Name: tert-butyl 3-[7-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COCOc1cc(Cl)c(C(F)(F)F)c(-c2ncc3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(S(C)(=O)=O)nc3c2F)c1
• InChI: InChI=1S/C28H30ClF4N5O6S/c1-27(2,3)44-26(39)38-14-6-7-15(38)12-37(11-14)24-18-10-34-22(21(30)23(18)35-25(36-24)45(5,40)41)17-8-16(43-13-42-4)9-19(29)20(17)28(31,32)33/h8-10,14-15H,6-7,11-13H2,1-5H3
• InChIKey: AQFPHTBMIMHUNV-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 124.05 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.09
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[7-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169000207) is tert-butyl 3-[7-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[7-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COCOc1cc(Cl)c(C(F)(F)F)c(-c2ncc3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(S(C)(=O)=O)nc3c2F)c1.

What is the InChIKey of tert-butyl 3-[7-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is AQFPHTBMIMHUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF4N5O6S/c1-27(2,3)44-26(39)38-14-6-7-15(38)12-37(11-14)24-18-10-34-22(21(30)23(18)35-25(36-24)45(5,40)41)17-8-16(43-13-42-4)9-19(29)20(17)28(31,32)33/h8-10,14-15H,6-7,11-13H2,1-5H3.

What are the key properties of tert-butyl 3-[7-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 676.09 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169000207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).