tert-butyl 3-[7-[3-acetamido-2-chloro-5-fluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C29H27ClF8N6O4 — CID 170166997

About tert-butyl 3-[7-[3-acetamido-2-chloro-5-fluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-[3-acetamido-2-chloro-5-fluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170166997) has the molecular formula C29H27ClF8N6O4 and a molecular weight of 711.01 g/mol. Its IUPAC name is tert-butyl 3-[7-[3-acetamido-2-chloro-5-fluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-[3-acetamido-2-chloro-5-fluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 170166997
• Molecular Formula: C29H27ClF8N6O4
• Molecular Weight: 711.01 g/mol
• Exact Mass: 710.17
• IUPAC Name: tert-butyl 3-[7-[3-acetamido-2-chloro-5-fluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(=O)Nc1cc(F)c(C(F)(F)F)c(-c2ncc3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(OCC(F)(F)F)nc3c2F)c1Cl
• InChI: InChI=1S/C29H27ClF8N6O4/c1-12(45)40-17-7-16(31)19(29(36,37)38)18(20(17)30)23-21(32)22-15(8-39-23)24(42-25(41-22)47-11-28(33,34)35)43-9-13-5-6-14(10-43)44(13)26(46)48-27(2,3)4/h7-8,13-14H,5-6,9-11H2,1-4H3,(H,40,45)
• InChIKey: XWYZLOZJJHUCMM-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 109.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.01
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[3-acetamido-2-chloro-5-fluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[7-[3-acetamido-2-chloro-5-fluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170166997) is tert-butyl 3-[7-[3-acetamido-2-chloro-5-fluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[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-acetamido-2-chloro-5-fluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[7-[3-acetamido-2-chloro-5-fluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(=O)Nc1cc(F)c(C(F)(F)F)c(-c2ncc3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(OCC(F)(F)F)nc3c2F)c1Cl.

What is the InChIKey of tert-butyl 3-[7-[3-acetamido-2-chloro-5-fluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is XWYZLOZJJHUCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF8N6O4/c1-12(45)40-17-7-16(31)19(29(36,37)38)18(20(17)30)23-21(32)22-15(8-39-23)24(42-25(41-22)47-11-28(33,34)35)43-9-13-5-6-14(10-43)44(13)26(46)48-27(2,3)4/h7-8,13-14H,5-6,9-11H2,1-4H3,(H,40,45).

What are the key properties of tert-butyl 3-[7-[3-acetamido-2-chloro-5-fluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-[3-acetamido-2-chloro-5-fluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 711.01 g/mol, XLogP of 7.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-[3-acetamido-2-chloro-5-fluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170166997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).