[3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenyl] butanoate

C32H34ClF5N6O3 — CID 171064039

About [3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenyl] butanoate

[3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenyl] butanoate (PubChem CID 171064039) has the molecular formula C32H34ClF5N6O3 and a molecular weight of 681.11 g/mol. Its IUPAC name is [3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenyl] butanoate.

Molecular Properties

• Compound Name: [3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenyl] butanoate
• PubChem CID: 171064039
• Molecular Formula: C32H34ClF5N6O3
• Molecular Weight: 681.11 g/mol
• Exact Mass: 680.23
• IUPAC Name: [3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenyl] butanoate
• SMILES: CCCC(=O)Oc1cc(Cl)c(C(F)(F)F)c(-c2ncc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1
• InChI: InChI=1S/C32H34ClF5N6O3/c1-2-4-24(45)47-20-9-21(25(23(33)10-20)32(36,37)38)27-26(35)28-22(12-39-27)29(43-14-18-5-6-19(15-43)40-18)42-30(41-28)46-16-31-7-3-8-44(31)13-17(34)11-31/h9-10,12,17-19,40H,2-8,11,13-16H2,1H3/t17-,18?,19?,31+/m1/s1
• InChIKey: FIALVXZDZMDPTJ-XWRDYELXSA-N
• XLogP: 6.10
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.11
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenyl] butanoate?

The IUPAC name of [3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenyl] butanoate (CID 171064039) is [3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenyl] butanoate.

What is the SMILES notation for [3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenyl] butanoate?

The canonical SMILES for [3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenyl] butanoate is CCCC(=O)Oc1cc(Cl)c(C(F)(F)F)c(-c2ncc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1.

What is the InChIKey of [3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenyl] butanoate?

The InChIKey is FIALVXZDZMDPTJ-XWRDYELXSA-N. The full InChI is InChI=1S/C32H34ClF5N6O3/c1-2-4-24(45)47-20-9-21(25(23(33)10-20)32(36,37)38)27-26(35)28-22(12-39-27)29(43-14-18-5-6-19(15-43)40-18)42-30(41-28)46-16-31-7-3-8-44(31)13-17(34)11-31/h9-10,12,17-19,40H,2-8,11,13-16H2,1H3/t17-,18?,19?,31+/m1/s1.

What are the key properties of [3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenyl] butanoate?

[3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenyl] butanoate has a molecular weight of 681.11 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenyl] butanoate is sourced from PubChem (CID 171064039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).