6-[(4R,7S,8S)-16-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C₂₉H₃₂F₆N₈O₂ — CID 174177042

About 6-[(4R,7S,8S)-16-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[(4R,7S,8S)-16-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 174177042) has the molecular formula C₂₉H₃₂F₆N₈O₂ and a molecular weight of 638.62 g/mol. Its IUPAC name is 6-[(4R,7S,8S)-16-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[(4R,7S,8S)-16-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 174177042
• Molecular Formula: C₂₉H₃₂F₆N₈O₂
• Molecular Weight: 638.62 g/mol
• Exact Mass: 638.26
• IUPAC Name: 6-[(4R,7S,8S)-16-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: CC[C@@H]1CN2c3nc(OC[C@@]45CCN4CC(F)(F)C5)nc4c(F)c(-c5nc(N)cc(C)c5C(F)(F)F)nc(c34)O[C@@H](C)[C@@H]2CN1
• InChI: InChI=1S/C29H32F6N8O2/c1-4-15-9-43-16(8-37-15)14(3)45-25-18-21(20(30)23(39-25)22-19(29(33,34)35)13(2)7-17(36)38-22)40-26(41-24(18)43)44-12-27-5-6-42(27)11-28(31,32)10-27/h7,14-16,37H,4-6,8-12H2,1-3H3,(H2,36,38)/t14-,15+,16-,27-/m0/s1
• InChIKey: WVQGSWFFZUWVQB-XGRFXKQCSA-N
• XLogP: 4.34
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.62
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[(4R,7S,8S)-16-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 6-[(4R,7S,8S)-16-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 174177042) is 6-[(4R,7S,8S)-16-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 6-[(4R,7S,8S)-16-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 6-[(4R,7S,8S)-16-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is CC[C@@H]1CN2c3nc(OC[C@@]45CCN4CC(F)(F)C5)nc4c(F)c(-c5nc(N)cc(C)c5C(F)(F)F)nc(c34)O[C@@H](C)[C@@H]2CN1.

What is the InChIKey of 6-[(4R,7S,8S)-16-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is WVQGSWFFZUWVQB-XGRFXKQCSA-N. The full InChI is InChI=1S/C29H32F6N8O2/c1-4-15-9-43-16(8-37-15)14(3)45-25-18-21(20(30)23(39-25)22-19(29(33,34)35)13(2)7-17(36)38-22)40-26(41-24(18)43)44-12-27-5-6-42(27)11-28(31,32)10-27/h7,14-16,37H,4-6,8-12H2,1-3H3,(H2,36,38)/t14-,15+,16-,27-/m0/s1.

What are the key properties of 6-[(4R,7S,8S)-16-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

6-[(4R,7S,8S)-16-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 638.62 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4R,7S,8S)-16-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 174177042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174177042 — identifiers, structure, computed properties (public domain)

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