4-[5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1H-1,2,4-triazol-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol

C31H35F2N9O2 — CID 176714516

About 4-[5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1H-1,2,4-triazol-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol

4-[5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1H-1,2,4-triazol-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 176714516) has the molecular formula C31H35F2N9O2 and a molecular weight of 603.68 g/mol. Its IUPAC name is 4-[5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1H-1,2,4-triazol-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1H-1,2,4-triazol-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• PubChem CID: 176714516
• Molecular Formula: C31H35F2N9O2
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.29
• IUPAC Name: 4-[5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1H-1,2,4-triazol-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3n[nH]c(-c4nc(OC[C@@]56CCCN5CC(F)C6)nc(N5CC6CCC(C5)N6)n4)n3)c12
• InChI: InChI=1S/C31H35F2N9O2/c1-2-22-24(33)7-4-17-10-21(43)11-23(25(17)22)26-35-28(40-39-26)27-36-29(41-14-19-5-6-20(15-41)34-19)38-30(37-27)44-16-31-8-3-9-42(31)13-18(32)12-31/h4,7,10-11,18-20,34,43H,2-3,5-6,8-9,12-16H2,1H3,(H,35,39,40)/t18?,19?,20?,31-/m0/s1
• InChIKey: MMTHBGORGIFFSL-NARBJYMMSA-N
• XLogP: 3.78
• TPSA: 128.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1H-1,2,4-triazol-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1H-1,2,4-triazol-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 176714516) is 4-[5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1H-1,2,4-triazol-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1H-1,2,4-triazol-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1H-1,2,4-triazol-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3n[nH]c(-c4nc(OC[C@@]56CCCN5CC(F)C6)nc(N5CC6CCC(C5)N6)n4)n3)c12.

What is the InChIKey of 4-[5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1H-1,2,4-triazol-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The InChIKey is MMTHBGORGIFFSL-NARBJYMMSA-N. The full InChI is InChI=1S/C31H35F2N9O2/c1-2-22-24(33)7-4-17-10-21(43)11-23(25(17)22)26-35-28(40-39-26)27-36-29(41-14-19-5-6-20(15-41)34-19)38-30(37-27)44-16-31-8-3-9-42(31)13-18(32)12-31/h4,7,10-11,18-20,34,43H,2-3,5-6,8-9,12-16H2,1H3,(H,35,39,40)/t18?,19?,20?,31-/m0/s1.

What are the key properties of 4-[5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1H-1,2,4-triazol-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

4-[5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1H-1,2,4-triazol-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 603.68 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]-1H-1,2,4-triazol-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 176714516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).